(Z)-7-[(1R,3R,5S)-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enal

C22H36O4 — CID 88530323

IUPAC(Z)-7-[(1R,3R,5S)-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enal
SMILESCCC1(C(O)C/C=C/C2[C@H](O)C[C@H](O)[C@@H]2C/C=C\CCCC=O)CCC1
InChIInChI=1S/C22H36O4/c1-2-22(13-9-14-22)21(26)12-8-11-18-17(19(24)16-20(18)25)10-6-4-3-5-7-15-23/h4,6,8,11,15,17-21,24-26H,2-3,5,7,9-10,12-14,16H2,1H3/b6-4-,11-8+/t17-,18?,19+,20-,21?/m1/s1
InChIKeyLHAIGNOQXPEESI-VTXIFXLKSA-N
MW364.53 g/mol
LogP3.55
Rot. Bonds11

About (Z)-7-[(1R,3R,5S)-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enal

(Z)-7-[(1R,3R,5S)-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enal (PubChem CID 88530323) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is (Z)-7-[(1R,3R,5S)-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enal.

Molecular Properties

Compound Name(Z)-7-[(1R,3R,5S)-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enal
PubChem CID88530323
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name(Z)-7-[(1R,3R,5S)-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enal
SMILESCCC1(C(O)C/C=C/C2[C@H](O)C[C@H](O)[C@@H]2C/C=C\CCCC=O)CCC1
InChIInChI=1S/C22H36O4/c1-2-22(13-9-14-22)21(26)12-8-11-18-17(19(24)16-20(18)25)10-6-4-3-5-7-15-23/h4,6,8,11,15,17-21,24-26H,2-3,5,7,9-10,12-14,16H2,1H3/b6-4-,11-8+/t17-,18?,19+,20-,21?/m1/s1
InChIKeyLHAIGNOQXPEESI-VTXIFXLKSA-N
XLogP3.55
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
(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
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
(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
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
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
[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,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
6-[(1R,2R,3R)-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hex-4-enyl-methylphosphinic acid
CID 90773812
[(E)-6-[2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hex-4-enyl]-methylphosphinic acid
CID 20782933
trans-(2R,4R)-3-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-2-[(Z)-hept-2-enyl]-4-methylcyclopentan-1-one
CID 67951877

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,3R,5S)-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enal?
The IUPAC name of (Z)-7-[(1R,3R,5S)-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enal (CID 88530323) is (Z)-7-[(1R,3R,5S)-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enal.
What is the SMILES notation for (Z)-7-[(1R,3R,5S)-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enal?
The canonical SMILES for (Z)-7-[(1R,3R,5S)-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enal is CCC1(C(O)C/C=C/C2[C@H](O)C[C@H](O)[C@@H]2C/C=C\CCCC=O)CCC1.
What is the InChIKey of (Z)-7-[(1R,3R,5S)-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enal?
The InChIKey is LHAIGNOQXPEESI-VTXIFXLKSA-N. The full InChI is InChI=1S/C22H36O4/c1-2-22(13-9-14-22)21(26)12-8-11-18-17(19(24)16-20(18)25)10-6-4-3-5-7-15-23/h4,6,8,11,15,17-21,24-26H,2-3,5,7,9-10,12-14,16H2,1H3/b6-4-,11-8+/t17-,18?,19+,20-,21?/m1/s1.
What are the key properties of (Z)-7-[(1R,3R,5S)-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enal?
(Z)-7-[(1R,3R,5S)-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enal has a molecular weight of 364.53 g/mol, XLogP of 3.55, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,3R,5S)-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enal is sourced from PubChem (CID 88530323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).