(6E,8E,10R)-1,1-diethoxy-10-methylhexadeca-6,8-dien-5-ol

C21H40O3 — CID 166444571

IUPAC(6E,8E,10R)-1,1-diethoxy-10-methylhexadeca-6,8-dien-5-ol
SMILESCCCCCC[C@@H](C)/C=C/C=C/C(O)CCCC(OCC)OCC
InChIInChI=1S/C21H40O3/c1-5-8-9-10-14-19(4)15-11-12-16-20(22)17-13-18-21(23-6-2)24-7-3/h11-12,15-16,19-22H,5-10,13-14,17-18H2,1-4H3/b15-11+,16-12+/t19-,20?/m1/s1
InChIKeySFGJXMNZUIQUDR-BZNPAVMHSA-N
MW340.55 g/mol
LogP5.64
Rot. Bonds16

About (6E,8E,10R)-1,1-diethoxy-10-methylhexadeca-6,8-dien-5-ol

(6E,8E,10R)-1,1-diethoxy-10-methylhexadeca-6,8-dien-5-ol (PubChem CID 166444571) has the molecular formula C21H40O3 and a molecular weight of 340.55 g/mol. Its IUPAC name is (6E,8E,10R)-1,1-diethoxy-10-methylhexadeca-6,8-dien-5-ol.

Molecular Properties

Compound Name(6E,8E,10R)-1,1-diethoxy-10-methylhexadeca-6,8-dien-5-ol
PubChem CID166444571
Molecular FormulaC21H40O3
Molecular Weight340.55 g/mol
Exact Mass340.30
IUPAC Name(6E,8E,10R)-1,1-diethoxy-10-methylhexadeca-6,8-dien-5-ol
SMILESCCCCCC[C@@H](C)/C=C/C=C/C(O)CCCC(OCC)OCC
InChIInChI=1S/C21H40O3/c1-5-8-9-10-14-19(4)15-11-12-16-20(22)17-13-18-21(23-6-2)24-7-3/h11-12,15-16,19-22H,5-10,13-14,17-18H2,1-4H3/b15-11+,16-12+/t19-,20?/m1/s1
InChIKeySFGJXMNZUIQUDR-BZNPAVMHSA-N
XLogP5.64
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.55
LogP ≤ 55.64
H-Bond Donors ≤ 51
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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6E,8E,10R)-1,1-diethoxy-10-methylhexadeca-6,8-dien-5-ol?
The IUPAC name of (6E,8E,10R)-1,1-diethoxy-10-methylhexadeca-6,8-dien-5-ol (CID 166444571) is (6E,8E,10R)-1,1-diethoxy-10-methylhexadeca-6,8-dien-5-ol.
What is the SMILES notation for (6E,8E,10R)-1,1-diethoxy-10-methylhexadeca-6,8-dien-5-ol?
The canonical SMILES for (6E,8E,10R)-1,1-diethoxy-10-methylhexadeca-6,8-dien-5-ol is CCCCCC[C@@H](C)/C=C/C=C/C(O)CCCC(OCC)OCC.
What is the InChIKey of (6E,8E,10R)-1,1-diethoxy-10-methylhexadeca-6,8-dien-5-ol?
The InChIKey is SFGJXMNZUIQUDR-BZNPAVMHSA-N. The full InChI is InChI=1S/C21H40O3/c1-5-8-9-10-14-19(4)15-11-12-16-20(22)17-13-18-21(23-6-2)24-7-3/h11-12,15-16,19-22H,5-10,13-14,17-18H2,1-4H3/b15-11+,16-12+/t19-,20?/m1/s1.
What are the key properties of (6E,8E,10R)-1,1-diethoxy-10-methylhexadeca-6,8-dien-5-ol?
(6E,8E,10R)-1,1-diethoxy-10-methylhexadeca-6,8-dien-5-ol has a molecular weight of 340.55 g/mol, XLogP of 5.64, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,8E,10R)-1,1-diethoxy-10-methylhexadeca-6,8-dien-5-ol is sourced from PubChem (CID 166444571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).