propan-2-yl (4E)-3,7,11-trimethyldodeca-2,4,10-trienoate

C18H30O2 — CID 86733732

IUPACpropan-2-yl (4E)-3,7,11-trimethyldodeca-2,4,10-trienoate
SMILESCC(C)=CCCC(C)C/C=C/C(C)=CC(=O)OC(C)C
InChIInChI=1S/C18H30O2/c1-14(2)9-7-10-16(5)11-8-12-17(6)13-18(19)20-15(3)4/h8-9,12-13,15-16H,7,10-11H2,1-6H3/b12-8+,17-13?
InChIKeyPXQZZXXYQJDJPE-NLFVLIHZSA-N
MW278.44 g/mol
LogP5.21
Rot. Bonds8

About propan-2-yl (4E)-3,7,11-trimethyldodeca-2,4,10-trienoate

propan-2-yl (4E)-3,7,11-trimethyldodeca-2,4,10-trienoate (PubChem CID 86733732) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is propan-2-yl (4E)-3,7,11-trimethyldodeca-2,4,10-trienoate.

Molecular Properties

Compound Namepropan-2-yl (4E)-3,7,11-trimethyldodeca-2,4,10-trienoate
PubChem CID86733732
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Namepropan-2-yl (4E)-3,7,11-trimethyldodeca-2,4,10-trienoate
SMILESCC(C)=CCCC(C)C/C=C/C(C)=CC(=O)OC(C)C
InChIInChI=1S/C18H30O2/c1-14(2)9-7-10-16(5)11-8-12-17(6)13-18(19)20-15(3)4/h8-9,12-13,15-16H,7,10-11H2,1-6H3/b12-8+,17-13?
InChIKeyPXQZZXXYQJDJPE-NLFVLIHZSA-N
XLogP5.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.44
LogP ≤ 55.21
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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Related Compounds

methyl (4Z)-3,7,11-trimethyldodeca-2,4,10-trienoate
CID 86733723
ethyl 3,7,11-trimethyldodeca-2,4,10-trienoate
CID 54528342
pentyl 3,7,11-trimethyldodeca-2,4,10-trienoate
CID 54562218
(2Z,4Z,7S)-3,7,11-trimethyldodeca-2,4,10-triene
CID 98562862
(2Z,4E,7R)-3,7,11-trimethyldodeca-2,4,10-triene
CID 15276139
propan-2-yl (2E,4E,7R)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 16722132
propan-2-yl (7S)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 6710719
propan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 5366546
prop-2-enyl (2E,4E,10E)-3,7,11-trimethyltrideca-2,4,10-trienoate
CID 88828551
methyl (2E,4E)-3,7,10,11-tetramethyldodeca-2,4-dienoate
CID 21437627
methyl 10-amino-5,9-dimethyldeca-2,8-dienoate
CID 54405734
ethyl (2E,4E)-3,7,10-trimethylundeca-2,4-dienoate
CID 21437517

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (4E)-3,7,11-trimethyldodeca-2,4,10-trienoate?
The IUPAC name of propan-2-yl (4E)-3,7,11-trimethyldodeca-2,4,10-trienoate (CID 86733732) is propan-2-yl (4E)-3,7,11-trimethyldodeca-2,4,10-trienoate.
What is the SMILES notation for propan-2-yl (4E)-3,7,11-trimethyldodeca-2,4,10-trienoate?
The canonical SMILES for propan-2-yl (4E)-3,7,11-trimethyldodeca-2,4,10-trienoate is CC(C)=CCCC(C)C/C=C/C(C)=CC(=O)OC(C)C.
What is the InChIKey of propan-2-yl (4E)-3,7,11-trimethyldodeca-2,4,10-trienoate?
The InChIKey is PXQZZXXYQJDJPE-NLFVLIHZSA-N. The full InChI is InChI=1S/C18H30O2/c1-14(2)9-7-10-16(5)11-8-12-17(6)13-18(19)20-15(3)4/h8-9,12-13,15-16H,7,10-11H2,1-6H3/b12-8+,17-13?.
What are the key properties of propan-2-yl (4E)-3,7,11-trimethyldodeca-2,4,10-trienoate?
propan-2-yl (4E)-3,7,11-trimethyldodeca-2,4,10-trienoate has a molecular weight of 278.44 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (4E)-3,7,11-trimethyldodeca-2,4,10-trienoate is sourced from PubChem (CID 86733732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).