4-[4-(5-methyldecan-2-yl)cyclohexa-1,3-dien-1-yl]-2-(oxan-2-yloxymethyl)butan-1-ol

C27H48O3 — CID 138529181

IUPAC4-[4-(5-methyldecan-2-yl)cyclohexa-1,3-dien-1-yl]-2-(oxan-2-yloxymethyl)butan-1-ol
SMILESCCCCCC(C)CCC(C)C1=CC=C(CCC(CO)COC2CCCCO2)CC1
InChIInChI=1S/C27H48O3/c1-4-5-6-9-22(2)11-12-23(3)26-17-15-24(16-18-26)13-14-25(20-28)21-30-27-10-7-8-19-29-27/h15,17,22-23,25,27-28H,4-14,16,18-21H2,1-3H3
InChIKeyJYVLCUXXGUVRAL-UHFFFAOYSA-N
MW420.68 g/mol
LogP7.20
Rot. Bonds15

About 4-[4-(5-methyldecan-2-yl)cyclohexa-1,3-dien-1-yl]-2-(oxan-2-yloxymethyl)butan-1-ol

4-[4-(5-methyldecan-2-yl)cyclohexa-1,3-dien-1-yl]-2-(oxan-2-yloxymethyl)butan-1-ol (PubChem CID 138529181) has the molecular formula C27H48O3 and a molecular weight of 420.68 g/mol. Its IUPAC name is 4-[4-(5-methyldecan-2-yl)cyclohexa-1,3-dien-1-yl]-2-(oxan-2-yloxymethyl)butan-1-ol.

Molecular Properties

Compound Name4-[4-(5-methyldecan-2-yl)cyclohexa-1,3-dien-1-yl]-2-(oxan-2-yloxymethyl)butan-1-ol
PubChem CID138529181
Molecular FormulaC27H48O3
Molecular Weight420.68 g/mol
Exact Mass420.36
IUPAC Name4-[4-(5-methyldecan-2-yl)cyclohexa-1,3-dien-1-yl]-2-(oxan-2-yloxymethyl)butan-1-ol
SMILESCCCCCC(C)CCC(C)C1=CC=C(CCC(CO)COC2CCCCO2)CC1
InChIInChI=1S/C27H48O3/c1-4-5-6-9-22(2)11-12-23(3)26-17-15-24(16-18-26)13-14-25(20-28)21-30-27-10-7-8-19-29-27/h15,17,22-23,25,27-28H,4-14,16,18-21H2,1-3H3
InChIKeyJYVLCUXXGUVRAL-UHFFFAOYSA-N
XLogP7.20
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.68
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-methyldecan-2-yl)cyclohexa-1,3-dien-1-yl]-2-(oxan-2-yloxymethyl)butan-1-ol?
The IUPAC name of 4-[4-(5-methyldecan-2-yl)cyclohexa-1,3-dien-1-yl]-2-(oxan-2-yloxymethyl)butan-1-ol (CID 138529181) is 4-[4-(5-methyldecan-2-yl)cyclohexa-1,3-dien-1-yl]-2-(oxan-2-yloxymethyl)butan-1-ol.
What is the SMILES notation for 4-[4-(5-methyldecan-2-yl)cyclohexa-1,3-dien-1-yl]-2-(oxan-2-yloxymethyl)butan-1-ol?
The canonical SMILES for 4-[4-(5-methyldecan-2-yl)cyclohexa-1,3-dien-1-yl]-2-(oxan-2-yloxymethyl)butan-1-ol is CCCCCC(C)CCC(C)C1=CC=C(CCC(CO)COC2CCCCO2)CC1.
What is the InChIKey of 4-[4-(5-methyldecan-2-yl)cyclohexa-1,3-dien-1-yl]-2-(oxan-2-yloxymethyl)butan-1-ol?
The InChIKey is JYVLCUXXGUVRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O3/c1-4-5-6-9-22(2)11-12-23(3)26-17-15-24(16-18-26)13-14-25(20-28)21-30-27-10-7-8-19-29-27/h15,17,22-23,25,27-28H,4-14,16,18-21H2,1-3H3.
What are the key properties of 4-[4-(5-methyldecan-2-yl)cyclohexa-1,3-dien-1-yl]-2-(oxan-2-yloxymethyl)butan-1-ol?
4-[4-(5-methyldecan-2-yl)cyclohexa-1,3-dien-1-yl]-2-(oxan-2-yloxymethyl)butan-1-ol has a molecular weight of 420.68 g/mol, XLogP of 7.20, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-methyldecan-2-yl)cyclohexa-1,3-dien-1-yl]-2-(oxan-2-yloxymethyl)butan-1-ol is sourced from PubChem (CID 138529181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).