[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl] 5-cyclohexa-1,5-dien-1-ylpentanoate

C19H26O2 — CID 145349001

IUPAC[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl] 5-cyclohexa-1,5-dien-1-ylpentanoate
SMILESC=C(C)/C=C\C(=C/C)OC(=O)CCCCC1=CCCC=C1
InChIInChI=1S/C19H26O2/c1-4-18(15-14-16(2)3)21-19(20)13-9-8-12-17-10-6-5-7-11-17/h4,6,10-11,14-15H,2,5,7-9,12-13H2,1,3H3/b15-14-,18-4+
InChIKeyUBXKDXRZQHQLHJ-DHQSKIAISA-N
MW286.42 g/mol
LogP5.40
Rot. Bonds8

About [(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl] 5-cyclohexa-1,5-dien-1-ylpentanoate

[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl] 5-cyclohexa-1,5-dien-1-ylpentanoate (PubChem CID 145349001) has the molecular formula C19H26O2 and a molecular weight of 286.42 g/mol. Its IUPAC name is [(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl] 5-cyclohexa-1,5-dien-1-ylpentanoate.

Molecular Properties

Compound Name[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl] 5-cyclohexa-1,5-dien-1-ylpentanoate
PubChem CID145349001
Molecular FormulaC19H26O2
Molecular Weight286.42 g/mol
Exact Mass286.19
IUPAC Name[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl] 5-cyclohexa-1,5-dien-1-ylpentanoate
SMILESC=C(C)/C=C\C(=C/C)OC(=O)CCCCC1=CCCC=C1
InChIInChI=1S/C19H26O2/c1-4-18(15-14-16(2)3)21-19(20)13-9-8-12-17-10-6-5-7-11-17/h4,6,10-11,14-15H,2,5,7-9,12-13H2,1,3H3/b15-14-,18-4+
InChIKeyUBXKDXRZQHQLHJ-DHQSKIAISA-N
XLogP5.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.42
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl] 5-cyclohexa-1,5-dien-1-ylpentanoate?
The IUPAC name of [(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl] 5-cyclohexa-1,5-dien-1-ylpentanoate (CID 145349001) is [(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl] 5-cyclohexa-1,5-dien-1-ylpentanoate.
What is the SMILES notation for [(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl] 5-cyclohexa-1,5-dien-1-ylpentanoate?
The canonical SMILES for [(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl] 5-cyclohexa-1,5-dien-1-ylpentanoate is C=C(C)/C=C\C(=C/C)OC(=O)CCCCC1=CCCC=C1.
What is the InChIKey of [(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl] 5-cyclohexa-1,5-dien-1-ylpentanoate?
The InChIKey is UBXKDXRZQHQLHJ-DHQSKIAISA-N. The full InChI is InChI=1S/C19H26O2/c1-4-18(15-14-16(2)3)21-19(20)13-9-8-12-17-10-6-5-7-11-17/h4,6,10-11,14-15H,2,5,7-9,12-13H2,1,3H3/b15-14-,18-4+.
What are the key properties of [(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl] 5-cyclohexa-1,5-dien-1-ylpentanoate?
[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl] 5-cyclohexa-1,5-dien-1-ylpentanoate has a molecular weight of 286.42 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl] 5-cyclohexa-1,5-dien-1-ylpentanoate is sourced from PubChem (CID 145349001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).