prop-2-enyl (2E,4E,10E)-3,7,11-trimethyltrideca-2,4,10-trienoate

C19H30O2 — CID 88828551

IUPACprop-2-enyl (2E,4E,10E)-3,7,11-trimethyltrideca-2,4,10-trienoate
SMILESC=CCOC(=O)/C=C(C)/C=C/CC(C)CC/C=C(\C)CC
InChIInChI=1S/C19H30O2/c1-6-14-21-19(20)15-18(5)13-9-12-17(4)11-8-10-16(3)7-2/h6,9-10,13,15,17H,1,7-8,11-12,14H2,2-5H3/b13-9+,16-10+,18-15+
InChIKeyHPZXMZQAWJYVKE-VUSOQKHXSA-N
MW290.45 g/mol
LogP5.38
Rot. Bonds10

About prop-2-enyl (2E,4E,10E)-3,7,11-trimethyltrideca-2,4,10-trienoate

prop-2-enyl (2E,4E,10E)-3,7,11-trimethyltrideca-2,4,10-trienoate (PubChem CID 88828551) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is prop-2-enyl (2E,4E,10E)-3,7,11-trimethyltrideca-2,4,10-trienoate.

Molecular Properties

Compound Nameprop-2-enyl (2E,4E,10E)-3,7,11-trimethyltrideca-2,4,10-trienoate
PubChem CID88828551
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Nameprop-2-enyl (2E,4E,10E)-3,7,11-trimethyltrideca-2,4,10-trienoate
SMILESC=CCOC(=O)/C=C(C)/C=C/CC(C)CC/C=C(\C)CC
InChIInChI=1S/C19H30O2/c1-6-14-21-19(20)15-18(5)13-9-12-17(4)11-8-10-16(3)7-2/h6,9-10,13,15,17H,1,7-8,11-12,14H2,2-5H3/b13-9+,16-10+,18-15+
InChIKeyHPZXMZQAWJYVKE-VUSOQKHXSA-N
XLogP5.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.45
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 prop-2-enyl (2E,4E,10E)-3,7,11-trimethyltrideca-2,4,10-trienoate?
The IUPAC name of prop-2-enyl (2E,4E,10E)-3,7,11-trimethyltrideca-2,4,10-trienoate (CID 88828551) is prop-2-enyl (2E,4E,10E)-3,7,11-trimethyltrideca-2,4,10-trienoate.
What is the SMILES notation for prop-2-enyl (2E,4E,10E)-3,7,11-trimethyltrideca-2,4,10-trienoate?
The canonical SMILES for prop-2-enyl (2E,4E,10E)-3,7,11-trimethyltrideca-2,4,10-trienoate is C=CCOC(=O)/C=C(C)/C=C/CC(C)CC/C=C(\C)CC.
What is the InChIKey of prop-2-enyl (2E,4E,10E)-3,7,11-trimethyltrideca-2,4,10-trienoate?
The InChIKey is HPZXMZQAWJYVKE-VUSOQKHXSA-N. The full InChI is InChI=1S/C19H30O2/c1-6-14-21-19(20)15-18(5)13-9-12-17(4)11-8-10-16(3)7-2/h6,9-10,13,15,17H,1,7-8,11-12,14H2,2-5H3/b13-9+,16-10+,18-15+.
What are the key properties of prop-2-enyl (2E,4E,10E)-3,7,11-trimethyltrideca-2,4,10-trienoate?
prop-2-enyl (2E,4E,10E)-3,7,11-trimethyltrideca-2,4,10-trienoate has a molecular weight of 290.45 g/mol, XLogP of 5.38, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2E,4E,10E)-3,7,11-trimethyltrideca-2,4,10-trienoate is sourced from PubChem (CID 88828551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).