2-[5-[(4-cyclohexylcyclohexen-1-yl)-hydroxymethyl]oxolan-2-yl]acetic acid

C19H30O4 — CID 163558920

IUPAC2-[5-[(4-cyclohexylcyclohexen-1-yl)-hydroxymethyl]oxolan-2-yl]acetic acid
SMILESO=C(O)CC1CCC(C(O)C2=CCC(C3CCCCC3)CC2)O1
InChIInChI=1S/C19H30O4/c20-18(21)12-16-10-11-17(23-16)19(22)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h8,13-14,16-17,19,22H,1-7,9-12H2,(H,20,21)
InChIKeyFPMSLMVPZMQHTN-UHFFFAOYSA-N
MW322.45 g/mol
LogP3.68
Rot. Bonds5

About 2-[5-[(4-cyclohexylcyclohexen-1-yl)-hydroxymethyl]oxolan-2-yl]acetic acid

2-[5-[(4-cyclohexylcyclohexen-1-yl)-hydroxymethyl]oxolan-2-yl]acetic acid (PubChem CID 163558920) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is 2-[5-[(4-cyclohexylcyclohexen-1-yl)-hydroxymethyl]oxolan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(4-cyclohexylcyclohexen-1-yl)-hydroxymethyl]oxolan-2-yl]acetic acid
PubChem CID163558920
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Name2-[5-[(4-cyclohexylcyclohexen-1-yl)-hydroxymethyl]oxolan-2-yl]acetic acid
SMILESO=C(O)CC1CCC(C(O)C2=CCC(C3CCCCC3)CC2)O1
InChIInChI=1S/C19H30O4/c20-18(21)12-16-10-11-17(23-16)19(22)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h8,13-14,16-17,19,22H,1-7,9-12H2,(H,20,21)
InChIKeyFPMSLMVPZMQHTN-UHFFFAOYSA-N
XLogP3.68
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[5-[(4-cyclohexylcyclohexen-1-yl)-hydroxymethyl]oxolan-2-yl]acetic acid with MolForge

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Related Compounds

ethyl (2S)-2-[(4R)-4-cyclohexylcyclohexen-1-yl]butanoate
CID 125480741
2-(2-cyclohexyl-1,3-dioxolan-4-yl)acetic acid
CID 117170089
ethyl 2-[(4S)-4-cyclohexylcyclohexen-1-yl]acetate
CID 125480749
2-(10-bicyclo[4.3.1]decanyl)acetic acid
CID 115020771
2-[(2R)-oxan-2-yl]acetic acid
CID 6556828
4-[5-(carboxymethyl)oxolan-2-yl]butanoic acid
CID 13220194
cyclohepten-1-yl(cyclopentyl)methanol
CID 62078752
3-cyclohexyl-3-fluoropropanoic acid
CID 105435814
(2R)-2-[(2S,5R)-5-[(2S)-2-hydroxypropyl]oxolan-2-yl]propanoic acid
CID 26183486
2-[1-(carboxymethyl)-4-cyclohexylcyclohexyl]acetic acid
CID 71401425
acetic acid;cyclohexylcyclohexane
CID 67293698
4-cyclohexylcyclohexan-1-one;(4-cyclohexylcyclohexen-1-yl) trifluoromethanesulfonate
CID 158248742

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-cyclohexylcyclohexen-1-yl)-hydroxymethyl]oxolan-2-yl]acetic acid?
The IUPAC name of 2-[5-[(4-cyclohexylcyclohexen-1-yl)-hydroxymethyl]oxolan-2-yl]acetic acid (CID 163558920) is 2-[5-[(4-cyclohexylcyclohexen-1-yl)-hydroxymethyl]oxolan-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[(4-cyclohexylcyclohexen-1-yl)-hydroxymethyl]oxolan-2-yl]acetic acid?
The canonical SMILES for 2-[5-[(4-cyclohexylcyclohexen-1-yl)-hydroxymethyl]oxolan-2-yl]acetic acid is O=C(O)CC1CCC(C(O)C2=CCC(C3CCCCC3)CC2)O1.
What is the InChIKey of 2-[5-[(4-cyclohexylcyclohexen-1-yl)-hydroxymethyl]oxolan-2-yl]acetic acid?
The InChIKey is FPMSLMVPZMQHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O4/c20-18(21)12-16-10-11-17(23-16)19(22)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h8,13-14,16-17,19,22H,1-7,9-12H2,(H,20,21).
What are the key properties of 2-[5-[(4-cyclohexylcyclohexen-1-yl)-hydroxymethyl]oxolan-2-yl]acetic acid?
2-[5-[(4-cyclohexylcyclohexen-1-yl)-hydroxymethyl]oxolan-2-yl]acetic acid has a molecular weight of 322.45 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-cyclohexylcyclohexen-1-yl)-hydroxymethyl]oxolan-2-yl]acetic acid is sourced from PubChem (CID 163558920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).