1-cyclohexyl-2-(diethoxyphosphorylmethyl)pent-4-en-2-ol

C16H31O4P — CID 10543589

IUPAC1-cyclohexyl-2-(diethoxyphosphorylmethyl)pent-4-en-2-ol
SMILESC=CCC(O)(CC1CCCCC1)CP(=O)(OCC)OCC
InChIInChI=1S/C16H31O4P/c1-4-12-16(17,13-15-10-8-7-9-11-15)14-21(18,19-5-2)20-6-3/h4,15,17H,1,5-14H2,2-3H3
InChIKeyPNCHRNIPWUIKQK-UHFFFAOYSA-N
MW318.39 g/mol
LogP4.53
Rot. Bonds10

About 1-cyclohexyl-2-(diethoxyphosphorylmethyl)pent-4-en-2-ol

1-cyclohexyl-2-(diethoxyphosphorylmethyl)pent-4-en-2-ol (PubChem CID 10543589) has the molecular formula C16H31O4P and a molecular weight of 318.39 g/mol. Its IUPAC name is 1-cyclohexyl-2-(diethoxyphosphorylmethyl)pent-4-en-2-ol.

Molecular Properties

Compound Name1-cyclohexyl-2-(diethoxyphosphorylmethyl)pent-4-en-2-ol
PubChem CID10543589
Molecular FormulaC16H31O4P
Molecular Weight318.39 g/mol
Exact Mass318.20
IUPAC Name1-cyclohexyl-2-(diethoxyphosphorylmethyl)pent-4-en-2-ol
SMILESC=CCC(O)(CC1CCCCC1)CP(=O)(OCC)OCC
InChIInChI=1S/C16H31O4P/c1-4-12-16(17,13-15-10-8-7-9-11-15)14-21(18,19-5-2)20-6-3/h4,15,17H,1,5-14H2,2-3H3
InChIKeyPNCHRNIPWUIKQK-UHFFFAOYSA-N
XLogP4.53
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-(diethoxyphosphorylmethyl)pent-4-en-2-ol?
The IUPAC name of 1-cyclohexyl-2-(diethoxyphosphorylmethyl)pent-4-en-2-ol (CID 10543589) is 1-cyclohexyl-2-(diethoxyphosphorylmethyl)pent-4-en-2-ol.
What is the SMILES notation for 1-cyclohexyl-2-(diethoxyphosphorylmethyl)pent-4-en-2-ol?
The canonical SMILES for 1-cyclohexyl-2-(diethoxyphosphorylmethyl)pent-4-en-2-ol is C=CCC(O)(CC1CCCCC1)CP(=O)(OCC)OCC.
What is the InChIKey of 1-cyclohexyl-2-(diethoxyphosphorylmethyl)pent-4-en-2-ol?
The InChIKey is PNCHRNIPWUIKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31O4P/c1-4-12-16(17,13-15-10-8-7-9-11-15)14-21(18,19-5-2)20-6-3/h4,15,17H,1,5-14H2,2-3H3.
What are the key properties of 1-cyclohexyl-2-(diethoxyphosphorylmethyl)pent-4-en-2-ol?
1-cyclohexyl-2-(diethoxyphosphorylmethyl)pent-4-en-2-ol has a molecular weight of 318.39 g/mol, XLogP of 4.53, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-(diethoxyphosphorylmethyl)pent-4-en-2-ol is sourced from PubChem (CID 10543589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).