6-methylheptyl 5-phenylpenta-2,4-dienoate

C19H26O2 — CID 175772411

IUPAC6-methylheptyl 5-phenylpenta-2,4-dienoate
SMILESCC(C)CCCCCOC(=O)C=CC=Cc1ccccc1
InChIInChI=1S/C19H26O2/c1-17(2)11-5-4-10-16-21-19(20)15-9-8-14-18-12-6-3-7-13-18/h3,6-9,12-15,17H,4-5,10-11,16H2,1-2H3
InChIKeyYLXKENLRYHBPOX-UHFFFAOYSA-N
MW286.42 g/mol
LogP5.02
Rot. Bonds9

About 6-methylheptyl 5-phenylpenta-2,4-dienoate

6-methylheptyl 5-phenylpenta-2,4-dienoate (PubChem CID 175772411) has the molecular formula C19H26O2 and a molecular weight of 286.42 g/mol. Its IUPAC name is 6-methylheptyl 5-phenylpenta-2,4-dienoate.

Molecular Properties

Compound Name6-methylheptyl 5-phenylpenta-2,4-dienoate
PubChem CID175772411
Molecular FormulaC19H26O2
Molecular Weight286.42 g/mol
Exact Mass286.19
IUPAC Name6-methylheptyl 5-phenylpenta-2,4-dienoate
SMILESCC(C)CCCCCOC(=O)C=CC=Cc1ccccc1
InChIInChI=1S/C19H26O2/c1-17(2)11-5-4-10-16-21-19(20)15-9-8-14-18-12-6-3-7-13-18/h3,6-9,12-15,17H,4-5,10-11,16H2,1-2H3
InChIKeyYLXKENLRYHBPOX-UHFFFAOYSA-N
XLogP5.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.42
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

14-methylpentadecyl 3-phenylprop-2-enoate
CID 141090504
3,7-dimethyloctyl (E)-3-phenylprop-2-enoate
CID 12944529
6-methylheptyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 22341896
bis(11-methyldodecyl) (E)-but-2-enedioate
CID 6366102
ethyl (4E)-5-phenylpenta-2,4-dienoate
CID 173106795
(Z)-4-(12-methyltridecoxy)-4-oxobut-2-enoic acid
CID 156869837
(Z)-4-(9-methyldecoxy)-4-oxobut-2-enoic acid
CID 156869843
5-hydroxypentyl 3-phenylprop-2-enoate
CID 71335867
7-methyloctyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 130440796
2-(3-methylbutylamino)ethyl (E)-3-phenylprop-2-enoate
CID 82532023
2-ethylhexyl 5-phenylpenta-2,4-dienoate
CID 139603020
acetyloxymethyl (2E,4E)-5-phenylpenta-2,4-dienoate
CID 22731468

Frequently Asked Questions

What is the IUPAC name of 6-methylheptyl 5-phenylpenta-2,4-dienoate?
The IUPAC name of 6-methylheptyl 5-phenylpenta-2,4-dienoate (CID 175772411) is 6-methylheptyl 5-phenylpenta-2,4-dienoate.
What is the SMILES notation for 6-methylheptyl 5-phenylpenta-2,4-dienoate?
The canonical SMILES for 6-methylheptyl 5-phenylpenta-2,4-dienoate is CC(C)CCCCCOC(=O)C=CC=Cc1ccccc1.
What is the InChIKey of 6-methylheptyl 5-phenylpenta-2,4-dienoate?
The InChIKey is YLXKENLRYHBPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O2/c1-17(2)11-5-4-10-16-21-19(20)15-9-8-14-18-12-6-3-7-13-18/h3,6-9,12-15,17H,4-5,10-11,16H2,1-2H3.
What are the key properties of 6-methylheptyl 5-phenylpenta-2,4-dienoate?
6-methylheptyl 5-phenylpenta-2,4-dienoate has a molecular weight of 286.42 g/mol, XLogP of 5.02, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylheptyl 5-phenylpenta-2,4-dienoate is sourced from PubChem (CID 175772411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).