5-[5-hydroxy-4-[2-(1-hydroxycyclohexyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid

C21H34O4 — CID 74764626

IUPAC5-[5-hydroxy-4-[2-(1-hydroxycyclohexyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
SMILESO=C(O)CCCC=C1CC2CC(O)C(CCC3(O)CCCCC3)C2C1
InChIInChI=1S/C21H34O4/c22-19-14-16-12-15(6-2-3-7-20(23)24)13-18(16)17(19)8-11-21(25)9-4-1-5-10-21/h6,16-19,22,25H,1-5,7-14H2,(H,23,24)
InChIKeyCCHFCGDZFKTYGK-UHFFFAOYSA-N
MW350.50 g/mol
LogP4.05
Rot. Bonds7

About 5-[5-hydroxy-4-[2-(1-hydroxycyclohexyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid

5-[5-hydroxy-4-[2-(1-hydroxycyclohexyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid (PubChem CID 74764626) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is 5-[5-hydroxy-4-[2-(1-hydroxycyclohexyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid.

Molecular Properties

Compound Name5-[5-hydroxy-4-[2-(1-hydroxycyclohexyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
PubChem CID74764626
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name5-[5-hydroxy-4-[2-(1-hydroxycyclohexyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
SMILESO=C(O)CCCC=C1CC2CC(O)C(CCC3(O)CCCCC3)C2C1
InChIInChI=1S/C21H34O4/c22-19-14-16-12-15(6-2-3-7-20(23)24)13-18(16)17(19)8-11-21(25)9-4-1-5-10-21/h6,16-19,22,25H,1-5,7-14H2,(H,23,24)
InChIKeyCCHFCGDZFKTYGK-UHFFFAOYSA-N
XLogP4.05
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 54.05
H-Bond Donors ≤ 53
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

(5E)-5-[(4S)-5-hydroxy-4-[2-(1-hydroxycyclohexyl)ethynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 91746124
(5E)-5-[(3aS,5R,6aS)-5-hydroxy-4-[(3R,4S)-3-hydroxy-4-methyloct-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 101341593
(5E)-5-[(3aS,4S,6aS)-4-(hydroxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 146208486
(5E)-5-[(3aS,4R,5R,6aR)-4-[(E,3R)-5-cyclohexyl-3-hydroxyhex-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 22828412
5-[(3aS,4R)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 54496112
(5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 175047112
5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(1S)-1-hydroxy-4-methyloctyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 56612419
(5E)-5-[(3aS,4R,5R,6aR)-5-hydroxy-4-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 22828418
(5E)-5-[(3aS,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxy-4-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 22828405
5-[(3aS,4R,5R,6aR)-4-[(3R)-5-ethyl-3-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 54291362
(5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-3-hydroxy-4-methylnon-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 70586309
(5E)-5-[(3aS,4R,5S,6aR)-5-hydroxy-4-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 95065604

Frequently Asked Questions

What is the IUPAC name of 5-[5-hydroxy-4-[2-(1-hydroxycyclohexyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid?
The IUPAC name of 5-[5-hydroxy-4-[2-(1-hydroxycyclohexyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid (CID 74764626) is 5-[5-hydroxy-4-[2-(1-hydroxycyclohexyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid.
What is the SMILES notation for 5-[5-hydroxy-4-[2-(1-hydroxycyclohexyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid?
The canonical SMILES for 5-[5-hydroxy-4-[2-(1-hydroxycyclohexyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid is O=C(O)CCCC=C1CC2CC(O)C(CCC3(O)CCCCC3)C2C1.
What is the InChIKey of 5-[5-hydroxy-4-[2-(1-hydroxycyclohexyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid?
The InChIKey is CCHFCGDZFKTYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O4/c22-19-14-16-12-15(6-2-3-7-20(23)24)13-18(16)17(19)8-11-21(25)9-4-1-5-10-21/h6,16-19,22,25H,1-5,7-14H2,(H,23,24).
What are the key properties of 5-[5-hydroxy-4-[2-(1-hydroxycyclohexyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid?
5-[5-hydroxy-4-[2-(1-hydroxycyclohexyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid has a molecular weight of 350.50 g/mol, XLogP of 4.05, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-hydroxy-4-[2-(1-hydroxycyclohexyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid is sourced from PubChem (CID 74764626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).