2-[5-[(1R,2R,3R,5R)-5-chloro-2-[(4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]pent-3-enyl]octadec-3-enoic acid

C38H65ClO4 — CID 154363535

IUPAC2-[5-[(1R,2R,3R,5R)-5-chloro-2-[(4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]pent-3-enyl]octadec-3-enoic acid
SMILESCCCCCCCCCCCCCCC=CC(CCC=CC[C@@H]1[C@@H](C=CC[C@H](O)C2(CC)CCC2)[C@H](O)C[C@H]1Cl)C(=O)O
InChIInChI=1S/C38H65ClO4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-23-31(37(42)43)24-19-17-20-25-32-33(35(40)30-34(32)39)26-21-27-36(41)38(4-2)28-22-29-38/h17-18,20-21,23,26,31-36,40-41H,3-16,19,22,24-25,27-30H2,1-2H3,(H,42,43)/t31?,32-,33-,34-,35-,36+/m1/s1
InChIKeyVFMCXYRBKCRWJE-NWWQDUIWSA-N
MW621.39 g/mol
LogP10.55
Rot. Bonds25

About 2-[5-[(1R,2R,3R,5R)-5-chloro-2-[(4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]pent-3-enyl]octadec-3-enoic acid

2-[5-[(1R,2R,3R,5R)-5-chloro-2-[(4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]pent-3-enyl]octadec-3-enoic acid (PubChem CID 154363535) has the molecular formula C38H65ClO4 and a molecular weight of 621.39 g/mol. Its IUPAC name is 2-[5-[(1R,2R,3R,5R)-5-chloro-2-[(4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]pent-3-enyl]octadec-3-enoic acid.

Molecular Properties

Compound Name2-[5-[(1R,2R,3R,5R)-5-chloro-2-[(4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]pent-3-enyl]octadec-3-enoic acid
PubChem CID154363535
Molecular FormulaC38H65ClO4
Molecular Weight621.39 g/mol
Exact Mass620.46
IUPAC Name2-[5-[(1R,2R,3R,5R)-5-chloro-2-[(4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]pent-3-enyl]octadec-3-enoic acid
SMILESCCCCCCCCCCCCCCC=CC(CCC=CC[C@@H]1[C@@H](C=CC[C@H](O)C2(CC)CCC2)[C@H](O)C[C@H]1Cl)C(=O)O
InChIInChI=1S/C38H65ClO4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-23-31(37(42)43)24-19-17-20-25-32-33(35(40)30-34(32)39)26-21-27-36(41)38(4-2)28-22-29-38/h17-18,20-21,23,26,31-36,40-41H,3-16,19,22,24-25,27-30H2,1-2H3,(H,42,43)/t31?,32-,33-,34-,35-,36+/m1/s1
InChIKeyVFMCXYRBKCRWJE-NWWQDUIWSA-N
XLogP10.55
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.39
LogP ≤ 510.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[5-[(1R,2R,3R,5R)-5-chloro-2-[(4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]pent-3-enyl]octadec-3-enoic acid with MolForge

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Related Compounds

icos-2-enyl (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate
CID 90218945
(Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]-2-[2-[hexadecyl(methyl)amino]-2-oxoethyl]hept-5-enoic acid
CID 151445337
(Z)-8-[(1R,2R,3R,5R)-5-chloro-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]oct-6-en-2-one
CID 58319509
[2-[hexadecyl(methyl)amino]-2-oxoethyl] (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate
CID 71607678
(Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]-2-[methyl(octadecyl)amino]-2-(2-oxoethyl)hept-5-enoic acid
CID 90218889
(Z)-7-[(1R,3R,5S)-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enal
CID 88530323
2-[(Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoyl]oxyethyl 3-hexadecoxybenzoate
CID 71607506
(Z)-7-[(1R,2R,3R,5S)-5-chloro-3-hydroxy-2-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]cyclopentyl]hept-5-enoic acid
CID 70272225
3-[(Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoyl]oxypropyl 3-hexadecylbenzoate
CID 71607609
(Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoic acid
CID 70138738
(1R,2R,3R,4R)-4-fluoro-3-[(Z)-hept-2-enyl]-2-[(E)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]cyclopentan-1-ol
CID 59070739
methyl (E)-7-[(1S,2R,3R,5R)-5-cyano-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate
CID 67244027

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1R,2R,3R,5R)-5-chloro-2-[(4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]pent-3-enyl]octadec-3-enoic acid?
The IUPAC name of 2-[5-[(1R,2R,3R,5R)-5-chloro-2-[(4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]pent-3-enyl]octadec-3-enoic acid (CID 154363535) is 2-[5-[(1R,2R,3R,5R)-5-chloro-2-[(4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]pent-3-enyl]octadec-3-enoic acid.
What is the SMILES notation for 2-[5-[(1R,2R,3R,5R)-5-chloro-2-[(4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]pent-3-enyl]octadec-3-enoic acid?
The canonical SMILES for 2-[5-[(1R,2R,3R,5R)-5-chloro-2-[(4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]pent-3-enyl]octadec-3-enoic acid is CCCCCCCCCCCCCCC=CC(CCC=CC[C@@H]1[C@@H](C=CC[C@H](O)C2(CC)CCC2)[C@H](O)C[C@H]1Cl)C(=O)O.
What is the InChIKey of 2-[5-[(1R,2R,3R,5R)-5-chloro-2-[(4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]pent-3-enyl]octadec-3-enoic acid?
The InChIKey is VFMCXYRBKCRWJE-NWWQDUIWSA-N. The full InChI is InChI=1S/C38H65ClO4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-23-31(37(42)43)24-19-17-20-25-32-33(35(40)30-34(32)39)26-21-27-36(41)38(4-2)28-22-29-38/h17-18,20-21,23,26,31-36,40-41H,3-16,19,22,24-25,27-30H2,1-2H3,(H,42,43)/t31?,32-,33-,34-,35-,36+/m1/s1.
What are the key properties of 2-[5-[(1R,2R,3R,5R)-5-chloro-2-[(4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]pent-3-enyl]octadec-3-enoic acid?
2-[5-[(1R,2R,3R,5R)-5-chloro-2-[(4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]pent-3-enyl]octadec-3-enoic acid has a molecular weight of 621.39 g/mol, XLogP of 10.55, 25 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(1R,2R,3R,5R)-5-chloro-2-[(4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]pent-3-enyl]octadec-3-enoic acid is sourced from PubChem (CID 154363535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).