2-methylidene-1-[4-(4-pentylcyclohexen-1-yl)cyclohexyl]oxypropane-1,3-diol

C21H36O3 — CID 139457455

IUPAC2-methylidene-1-[4-(4-pentylcyclohexen-1-yl)cyclohexyl]oxypropane-1,3-diol
SMILESC=C(CO)C(O)OC1CCC(C2=CCC(CCCCC)CC2)CC1
InChIInChI=1S/C21H36O3/c1-3-4-5-6-17-7-9-18(10-8-17)19-11-13-20(14-12-19)24-21(23)16(2)15-22/h9,17,19-23H,2-8,10-15H2,1H3
InChIKeyDEQHVCXKDRXFBF-UHFFFAOYSA-N
MW336.52 g/mol
LogP4.74
Rot. Bonds9

About 2-methylidene-1-[4-(4-pentylcyclohexen-1-yl)cyclohexyl]oxypropane-1,3-diol

2-methylidene-1-[4-(4-pentylcyclohexen-1-yl)cyclohexyl]oxypropane-1,3-diol (PubChem CID 139457455) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is 2-methylidene-1-[4-(4-pentylcyclohexen-1-yl)cyclohexyl]oxypropane-1,3-diol.

Molecular Properties

Compound Name2-methylidene-1-[4-(4-pentylcyclohexen-1-yl)cyclohexyl]oxypropane-1,3-diol
PubChem CID139457455
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Name2-methylidene-1-[4-(4-pentylcyclohexen-1-yl)cyclohexyl]oxypropane-1,3-diol
SMILESC=C(CO)C(O)OC1CCC(C2=CCC(CCCCC)CC2)CC1
InChIInChI=1S/C21H36O3/c1-3-4-5-6-17-7-9-18(10-8-17)19-11-13-20(14-12-19)24-21(23)16(2)15-22/h9,17,19-23H,2-8,10-15H2,1H3
InChIKeyDEQHVCXKDRXFBF-UHFFFAOYSA-N
XLogP4.74
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.52
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylidene-1-[4-(4-pentylcyclohexen-1-yl)cyclohexyl]oxypropane-1,3-diol?
The IUPAC name of 2-methylidene-1-[4-(4-pentylcyclohexen-1-yl)cyclohexyl]oxypropane-1,3-diol (CID 139457455) is 2-methylidene-1-[4-(4-pentylcyclohexen-1-yl)cyclohexyl]oxypropane-1,3-diol.
What is the SMILES notation for 2-methylidene-1-[4-(4-pentylcyclohexen-1-yl)cyclohexyl]oxypropane-1,3-diol?
The canonical SMILES for 2-methylidene-1-[4-(4-pentylcyclohexen-1-yl)cyclohexyl]oxypropane-1,3-diol is C=C(CO)C(O)OC1CCC(C2=CCC(CCCCC)CC2)CC1.
What is the InChIKey of 2-methylidene-1-[4-(4-pentylcyclohexen-1-yl)cyclohexyl]oxypropane-1,3-diol?
The InChIKey is DEQHVCXKDRXFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O3/c1-3-4-5-6-17-7-9-18(10-8-17)19-11-13-20(14-12-19)24-21(23)16(2)15-22/h9,17,19-23H,2-8,10-15H2,1H3.
What are the key properties of 2-methylidene-1-[4-(4-pentylcyclohexen-1-yl)cyclohexyl]oxypropane-1,3-diol?
2-methylidene-1-[4-(4-pentylcyclohexen-1-yl)cyclohexyl]oxypropane-1,3-diol has a molecular weight of 336.52 g/mol, XLogP of 4.74, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-1-[4-(4-pentylcyclohexen-1-yl)cyclohexyl]oxypropane-1,3-diol is sourced from PubChem (CID 139457455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).