methyl 2-prop-1-enyltrideca-2,4-dienoate

C17H28O2 — CID 175883901

IUPACmethyl 2-prop-1-enyltrideca-2,4-dienoate
SMILESCC=CC(=CC=CCCCCCCCC)C(=O)OC
InChIInChI=1S/C17H28O2/c1-4-6-7-8-9-10-11-12-13-15-16(14-5-2)17(18)19-3/h5,12-15H,4,6-11H2,1-3H3
InChIKeyPEFUIKFAUBZTIT-UHFFFAOYSA-N
MW264.41 g/mol
LogP4.97
Rot. Bonds10

About methyl 2-prop-1-enyltrideca-2,4-dienoate

methyl 2-prop-1-enyltrideca-2,4-dienoate (PubChem CID 175883901) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is methyl 2-prop-1-enyltrideca-2,4-dienoate.

Molecular Properties

Compound Namemethyl 2-prop-1-enyltrideca-2,4-dienoate
PubChem CID175883901
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Namemethyl 2-prop-1-enyltrideca-2,4-dienoate
SMILESCC=CC(=CC=CCCCCCCCC)C(=O)OC
InChIInChI=1S/C17H28O2/c1-4-6-7-8-9-10-11-12-13-15-16(14-5-2)17(18)19-3/h5,12-15H,4,6-11H2,1-3H3
InChIKeyPEFUIKFAUBZTIT-UHFFFAOYSA-N
XLogP4.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.97
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

(2E,4E)-2-[(E)-prop-1-enyl]nona-2,4-dienoic acid
CID 143619943
methyl (4Z)-undeca-2,4-dienoate
CID 172824918
methyl (2E,4E)-octadeca-2,4,6-trienoate
CID 141180621
methyl 2-[2-[[(2E,4Z)-2-methyldodeca-2,4-dienoyl]amino]prop-2-enoylamino]prop-2-enoate
CID 56971072
but-2-enoic acid;(Z)-hexadec-5-ene
CID 175450029
[(Z)-oct-1-enyl] (E)-but-2-enoate
CID 101221127
icosa-2,4-dienoic acid;methyl icosa-2,4-dienoate
CID 173065923
cyclopropane;methyl icosa-2,4,6,8,10-pentaenoate
CID 173004856
2-prop-1-enylundec-2-enoic acid
CID 142785547
nonadeca-2,12-dien-4-one
CID 151605854
(Z)-dodec-2-ene;propan-2-one
CID 175013676
methyl (Z)-2-methylideneoctadec-9-enoate
CID 88735590

Frequently Asked Questions

What is the IUPAC name of methyl 2-prop-1-enyltrideca-2,4-dienoate?
The IUPAC name of methyl 2-prop-1-enyltrideca-2,4-dienoate (CID 175883901) is methyl 2-prop-1-enyltrideca-2,4-dienoate.
What is the SMILES notation for methyl 2-prop-1-enyltrideca-2,4-dienoate?
The canonical SMILES for methyl 2-prop-1-enyltrideca-2,4-dienoate is CC=CC(=CC=CCCCCCCCC)C(=O)OC.
What is the InChIKey of methyl 2-prop-1-enyltrideca-2,4-dienoate?
The InChIKey is PEFUIKFAUBZTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-4-6-7-8-9-10-11-12-13-15-16(14-5-2)17(18)19-3/h5,12-15H,4,6-11H2,1-3H3.
What are the key properties of methyl 2-prop-1-enyltrideca-2,4-dienoate?
methyl 2-prop-1-enyltrideca-2,4-dienoate has a molecular weight of 264.41 g/mol, XLogP of 4.97, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-prop-1-enyltrideca-2,4-dienoate is sourced from PubChem (CID 175883901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).