(5E)-2-cyclopropyl-10-methyl-6-(oxan-2-yloxymethyl)undeca-5,9-dien-2-ol

C21H36O3 — CID 11198488

IUPAC(5E)-2-cyclopropyl-10-methyl-6-(oxan-2-yloxymethyl)undeca-5,9-dien-2-ol
SMILESCC(C)=CCC/C(=C\CCC(C)(O)C1CC1)COC1CCCCO1
InChIInChI=1S/C21H36O3/c1-17(2)8-6-9-18(16-24-20-11-4-5-15-23-20)10-7-14-21(3,22)19-12-13-19/h8,10,19-20,22H,4-7,9,11-16H2,1-3H3/b18-10+
InChIKeyOBQDTTDXKXXKNP-VCHYOVAHSA-N
MW336.52 g/mol
LogP5.14
Rot. Bonds10

About (5E)-2-cyclopropyl-10-methyl-6-(oxan-2-yloxymethyl)undeca-5,9-dien-2-ol

(5E)-2-cyclopropyl-10-methyl-6-(oxan-2-yloxymethyl)undeca-5,9-dien-2-ol (PubChem CID 11198488) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is (5E)-2-cyclopropyl-10-methyl-6-(oxan-2-yloxymethyl)undeca-5,9-dien-2-ol.

Molecular Properties

Compound Name(5E)-2-cyclopropyl-10-methyl-6-(oxan-2-yloxymethyl)undeca-5,9-dien-2-ol
PubChem CID11198488
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Name(5E)-2-cyclopropyl-10-methyl-6-(oxan-2-yloxymethyl)undeca-5,9-dien-2-ol
SMILESCC(C)=CCC/C(=C\CCC(C)(O)C1CC1)COC1CCCCO1
InChIInChI=1S/C21H36O3/c1-17(2)8-6-9-18(16-24-20-11-4-5-15-23-20)10-7-14-21(3,22)19-12-13-19/h8,10,19-20,22H,4-7,9,11-16H2,1-3H3/b18-10+
InChIKeyOBQDTTDXKXXKNP-VCHYOVAHSA-N
XLogP5.14
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.52
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E)-2-cyclopropyl-10-methyl-6-(oxan-2-yloxymethyl)undeca-5,9-dien-2-ol?
The IUPAC name of (5E)-2-cyclopropyl-10-methyl-6-(oxan-2-yloxymethyl)undeca-5,9-dien-2-ol (CID 11198488) is (5E)-2-cyclopropyl-10-methyl-6-(oxan-2-yloxymethyl)undeca-5,9-dien-2-ol.
What is the SMILES notation for (5E)-2-cyclopropyl-10-methyl-6-(oxan-2-yloxymethyl)undeca-5,9-dien-2-ol?
The canonical SMILES for (5E)-2-cyclopropyl-10-methyl-6-(oxan-2-yloxymethyl)undeca-5,9-dien-2-ol is CC(C)=CCC/C(=C\CCC(C)(O)C1CC1)COC1CCCCO1.
What is the InChIKey of (5E)-2-cyclopropyl-10-methyl-6-(oxan-2-yloxymethyl)undeca-5,9-dien-2-ol?
The InChIKey is OBQDTTDXKXXKNP-VCHYOVAHSA-N. The full InChI is InChI=1S/C21H36O3/c1-17(2)8-6-9-18(16-24-20-11-4-5-15-23-20)10-7-14-21(3,22)19-12-13-19/h8,10,19-20,22H,4-7,9,11-16H2,1-3H3/b18-10+.
What are the key properties of (5E)-2-cyclopropyl-10-methyl-6-(oxan-2-yloxymethyl)undeca-5,9-dien-2-ol?
(5E)-2-cyclopropyl-10-methyl-6-(oxan-2-yloxymethyl)undeca-5,9-dien-2-ol has a molecular weight of 336.52 g/mol, XLogP of 5.14, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-cyclopropyl-10-methyl-6-(oxan-2-yloxymethyl)undeca-5,9-dien-2-ol is sourced from PubChem (CID 11198488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).