CID 162267298

C17H27BO4 — CID 162267298

IUPAC—
SMILES[B]CC(O)=CC[C@H]1[C@H](O)CC(O)[C@@H]1CC=CCCCC(C)=O
InChIInChI=1S/C17H27BO4/c1-12(19)6-4-2-3-5-7-14-15(9-8-13(20)11-18)17(22)10-16(14)21/h3,5,8,14-17,20-22H,2,4,6-7,9-11H2,1H3/t14-,15-,16?,17-/m1/s1
InChIKeyRBCPDKOJPOXCIL-FRBBGCKASA-N
MW306.21 g/mol
LogP2.47
Rot. Bonds9

About CID 162267298

CID 162267298 (PubChem CID 162267298) has the molecular formula C17H27BO4 and a molecular weight of 306.21 g/mol.

Molecular Properties

Compound NameCID 162267298
PubChem CID162267298
Molecular FormulaC17H27BO4
Molecular Weight306.21 g/mol
Exact Mass306.20
IUPAC Name—
SMILES[B]CC(O)=CC[C@H]1[C@H](O)CC(O)[C@@H]1CC=CCCCC(C)=O
InChIInChI=1S/C17H27BO4/c1-12(19)6-4-2-3-5-7-14-15(9-8-13(20)11-18)17(22)10-16(14)21/h3,5,8,14-17,20-22H,2,4,6-7,9-11H2,1H3/t14-,15-,16?,17-/m1/s1
InChIKeyRBCPDKOJPOXCIL-FRBBGCKASA-N
XLogP2.47
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.21
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(Z)-8-[(1R,2R,3R,5S)-2-(3,3-difluoropent-1-enyl)-3,5-dihydroxycyclopentyl]oct-6-en-2-one
CID 162283914
(Z)-8-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylmethoxypentyl]cyclopentyl]oct-6-en-2-one;ethane
CID 165111479
(E)-7-[3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoic acid
CID 5354032
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-methylcyclopentyl]-N-ethylhept-5-enamide
CID 139246889
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-non-1-enylcyclopentyl]hept-5-enoic acid
CID 54269454
7-(2-ethenyl-3,5-dihydroxycyclopentyl)hept-5-enamide
CID 123603173
(5Z,8Z,11Z,14Z)-19-oxoicosa-5,8,11,14-tetraenoic acid
CID 11151306
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxydecyl]cyclopentyl]hept-5-enoic acid
CID 70827516
(Z)-8-[(1R,2R,3R,5S)-2-(3,3-difluoro-5-phenoxypent-1-enyl)-3,5-dihydroxycyclopentyl]oct-6-en-2-one
CID 162282565
(Z)-9-[(1R,2R,3R,5R)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]non-7-enoic acid
CID 70148677
(Z)-9-oxodec-4-enoic acid
CID 12893742
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-phosphanyloxyhexyl]cyclopentyl]hept-5-enoic acid
CID 90717045

Frequently Asked Questions

What is the IUPAC name of CID 162267298?
The IUPAC name of CID 162267298 (CID 162267298) is not available.
What is the SMILES notation for CID 162267298?
The canonical SMILES for CID 162267298 is [B]CC(O)=CC[C@H]1[C@H](O)CC(O)[C@@H]1CC=CCCCC(C)=O.
What is the InChIKey of CID 162267298?
The InChIKey is RBCPDKOJPOXCIL-FRBBGCKASA-N. The full InChI is InChI=1S/C17H27BO4/c1-12(19)6-4-2-3-5-7-14-15(9-8-13(20)11-18)17(22)10-16(14)21/h3,5,8,14-17,20-22H,2,4,6-7,9-11H2,1H3/t14-,15-,16?,17-/m1/s1.
What are the key properties of CID 162267298?
CID 162267298 has a molecular weight of 306.21 g/mol, XLogP of 2.47, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162267298 is sourced from PubChem (CID 162267298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).