7-[(1S,2R)-2-(3-hydroxycyclohexen-1-yl)-5-oxocyclopentyl]hept-5-enoic acid

C18H26O4 — CID 70601829

IUPAC7-[(1S,2R)-2-(3-hydroxycyclohexen-1-yl)-5-oxocyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCCC=CC[C@@H]1C(=O)CC[C@H]1C1=CC(O)CCC1
InChIInChI=1S/C18H26O4/c19-14-7-5-6-13(12-14)15-10-11-17(20)16(15)8-3-1-2-4-9-18(21)22/h1,3,12,14-16,19H,2,4-11H2,(H,21,22)/t14?,15-,16-/m0/s1
InChIKeyVHXUEEPEVPHNIC-YVZMLIKISA-N
MW306.40 g/mol
LogP3.25
Rot. Bonds7

About 7-[(1S,2R)-2-(3-hydroxycyclohexen-1-yl)-5-oxocyclopentyl]hept-5-enoic acid

7-[(1S,2R)-2-(3-hydroxycyclohexen-1-yl)-5-oxocyclopentyl]hept-5-enoic acid (PubChem CID 70601829) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is 7-[(1S,2R)-2-(3-hydroxycyclohexen-1-yl)-5-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1S,2R)-2-(3-hydroxycyclohexen-1-yl)-5-oxocyclopentyl]hept-5-enoic acid
PubChem CID70601829
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name7-[(1S,2R)-2-(3-hydroxycyclohexen-1-yl)-5-oxocyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCCC=CC[C@@H]1C(=O)CC[C@H]1C1=CC(O)CCC1
InChIInChI=1S/C18H26O4/c19-14-7-5-6-13(12-14)15-10-11-17(20)16(15)8-3-1-2-4-9-18(21)22/h1,3,12,14-16,19H,2,4-11H2,(H,21,22)/t14?,15-,16-/m0/s1
InChIKeyVHXUEEPEVPHNIC-YVZMLIKISA-N
XLogP3.25
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[(1R)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 91291539
(Z)-7-[(1R,2R)-2-[(E)-oct-2-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 6444249
7-[(1R,2R)-2-(7-methylocta-1,6-dienyl)-5-oxocyclopentyl]hept-5-enoic acid
CID 57217500
7-[(2S)-2-[4-[(R)-hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 91543684
(E)-7-[3-hydroxy-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxocyclohexyl]hept-5-enoic acid
CID 11531140
(E)-7-[2-[(E)-3-hydroxypent-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 21403799
4-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]butanoic acid
CID 14311116
(E)-7-[2-oxo-5-[(E)-3-oxodec-1-enyl]cyclopentyl]hept-5-enoic acid
CID 21403675
(E)-7-[2-[(E)-3-hydroxyhept-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 21403711
7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(phenoxymethyl)cyclopentyl]hept-5-enoic acid
CID 67527571
(E)-7-[(1S,2R)-2-[(3R)-4-cyclohexyl-3-hydroxybutyl]-3,5-dioxocyclopentyl]hept-5-enoic acid
CID 166639908
(Z)-7-[(1S,2S,3R,4R)-3-(hydroxymethyl)-7-oxo-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70590322

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,2R)-2-(3-hydroxycyclohexen-1-yl)-5-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of 7-[(1S,2R)-2-(3-hydroxycyclohexen-1-yl)-5-oxocyclopentyl]hept-5-enoic acid (CID 70601829) is 7-[(1S,2R)-2-(3-hydroxycyclohexen-1-yl)-5-oxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1S,2R)-2-(3-hydroxycyclohexen-1-yl)-5-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for 7-[(1S,2R)-2-(3-hydroxycyclohexen-1-yl)-5-oxocyclopentyl]hept-5-enoic acid is O=C(O)CCCC=CC[C@@H]1C(=O)CC[C@H]1C1=CC(O)CCC1.
What is the InChIKey of 7-[(1S,2R)-2-(3-hydroxycyclohexen-1-yl)-5-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is VHXUEEPEVPHNIC-YVZMLIKISA-N. The full InChI is InChI=1S/C18H26O4/c19-14-7-5-6-13(12-14)15-10-11-17(20)16(15)8-3-1-2-4-9-18(21)22/h1,3,12,14-16,19H,2,4-11H2,(H,21,22)/t14?,15-,16-/m0/s1.
What are the key properties of 7-[(1S,2R)-2-(3-hydroxycyclohexen-1-yl)-5-oxocyclopentyl]hept-5-enoic acid?
7-[(1S,2R)-2-(3-hydroxycyclohexen-1-yl)-5-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 306.40 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2R)-2-(3-hydroxycyclohexen-1-yl)-5-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 70601829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).