(3E,5E,7E,9E,11E,13E,15E)-16-(5,5-dimethyl-1,3-dioxan-2-yl)-3,7,12-trimethylheptadeca-3,5,7,9,11,13,15-heptaen-2-one

C26H36O3 — CID 11795065

IUPAC(3E,5E,7E,9E,11E,13E,15E)-16-(5,5-dimethyl-1,3-dioxan-2-yl)-3,7,12-trimethylheptadeca-3,5,7,9,11,13,15-heptaen-2-one
SMILESCC(=O)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C1OCC(C)(C)CO1
InChIInChI=1S/C26H36O3/c1-20(14-10-16-22(3)24(5)27)12-8-9-13-21(2)15-11-17-23(4)25-28-18-26(6,7)19-29-25/h8-17,25H,18-19H2,1-7H3/b9-8+,14-10+,15-11+,20-12+,21-13+,22-16+,23-17+
InChIKeyBGXGPQDMJZATRB-BAJLMKFQSA-N
MW396.57 g/mol
LogP6.43
Rot. Bonds8

About (3E,5E,7E,9E,11E,13E,15E)-16-(5,5-dimethyl-1,3-dioxan-2-yl)-3,7,12-trimethylheptadeca-3,5,7,9,11,13,15-heptaen-2-one

(3E,5E,7E,9E,11E,13E,15E)-16-(5,5-dimethyl-1,3-dioxan-2-yl)-3,7,12-trimethylheptadeca-3,5,7,9,11,13,15-heptaen-2-one (PubChem CID 11795065) has the molecular formula C26H36O3 and a molecular weight of 396.57 g/mol. Its IUPAC name is (3E,5E,7E,9E,11E,13E,15E)-16-(5,5-dimethyl-1,3-dioxan-2-yl)-3,7,12-trimethylheptadeca-3,5,7,9,11,13,15-heptaen-2-one.

Molecular Properties

Compound Name(3E,5E,7E,9E,11E,13E,15E)-16-(5,5-dimethyl-1,3-dioxan-2-yl)-3,7,12-trimethylheptadeca-3,5,7,9,11,13,15-heptaen-2-one
PubChem CID11795065
Molecular FormulaC26H36O3
Molecular Weight396.57 g/mol
Exact Mass396.27
IUPAC Name(3E,5E,7E,9E,11E,13E,15E)-16-(5,5-dimethyl-1,3-dioxan-2-yl)-3,7,12-trimethylheptadeca-3,5,7,9,11,13,15-heptaen-2-one
SMILESCC(=O)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C1OCC(C)(C)CO1
InChIInChI=1S/C26H36O3/c1-20(14-10-16-22(3)24(5)27)12-8-9-13-21(2)15-11-17-23(4)25-28-18-26(6,7)19-29-25/h8-17,25H,18-19H2,1-7H3/b9-8+,14-10+,15-11+,20-12+,21-13+,22-16+,23-17+
InChIKeyBGXGPQDMJZATRB-BAJLMKFQSA-N
XLogP6.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.57
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5E,7E,9E,11E,13E,15E)-16-(5,5-dimethyl-1,3-dioxan-2-yl)-3,7,12-trimethylheptadeca-3,5,7,9,11,13,15-heptaen-2-one?
The IUPAC name of (3E,5E,7E,9E,11E,13E,15E)-16-(5,5-dimethyl-1,3-dioxan-2-yl)-3,7,12-trimethylheptadeca-3,5,7,9,11,13,15-heptaen-2-one (CID 11795065) is (3E,5E,7E,9E,11E,13E,15E)-16-(5,5-dimethyl-1,3-dioxan-2-yl)-3,7,12-trimethylheptadeca-3,5,7,9,11,13,15-heptaen-2-one.
What is the SMILES notation for (3E,5E,7E,9E,11E,13E,15E)-16-(5,5-dimethyl-1,3-dioxan-2-yl)-3,7,12-trimethylheptadeca-3,5,7,9,11,13,15-heptaen-2-one?
The canonical SMILES for (3E,5E,7E,9E,11E,13E,15E)-16-(5,5-dimethyl-1,3-dioxan-2-yl)-3,7,12-trimethylheptadeca-3,5,7,9,11,13,15-heptaen-2-one is CC(=O)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C1OCC(C)(C)CO1.
What is the InChIKey of (3E,5E,7E,9E,11E,13E,15E)-16-(5,5-dimethyl-1,3-dioxan-2-yl)-3,7,12-trimethylheptadeca-3,5,7,9,11,13,15-heptaen-2-one?
The InChIKey is BGXGPQDMJZATRB-BAJLMKFQSA-N. The full InChI is InChI=1S/C26H36O3/c1-20(14-10-16-22(3)24(5)27)12-8-9-13-21(2)15-11-17-23(4)25-28-18-26(6,7)19-29-25/h8-17,25H,18-19H2,1-7H3/b9-8+,14-10+,15-11+,20-12+,21-13+,22-16+,23-17+.
What are the key properties of (3E,5E,7E,9E,11E,13E,15E)-16-(5,5-dimethyl-1,3-dioxan-2-yl)-3,7,12-trimethylheptadeca-3,5,7,9,11,13,15-heptaen-2-one?
(3E,5E,7E,9E,11E,13E,15E)-16-(5,5-dimethyl-1,3-dioxan-2-yl)-3,7,12-trimethylheptadeca-3,5,7,9,11,13,15-heptaen-2-one has a molecular weight of 396.57 g/mol, XLogP of 6.43, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,7E,9E,11E,13E,15E)-16-(5,5-dimethyl-1,3-dioxan-2-yl)-3,7,12-trimethylheptadeca-3,5,7,9,11,13,15-heptaen-2-one is sourced from PubChem (CID 11795065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).