[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] prop-2-enoate

C23H42O2 — CID 139683375

IUPAC[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] prop-2-enoate
SMILESC=CC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIInChI=1S/C23H42O2/c1-7-23(24)25-18-17-22(6)16-10-15-21(5)14-9-13-20(4)12-8-11-19(2)3/h7,17,19-21H,1,8-16,18H2,2-6H3/b22-17+/t20-,21-/m1/s1
InChIKeyCJVHGVZWTKJXRQ-DVRMEFSISA-N
MW350.59 g/mol
LogP7.10
Rot. Bonds15

About [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] prop-2-enoate

[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] prop-2-enoate (PubChem CID 139683375) has the molecular formula C23H42O2 and a molecular weight of 350.59 g/mol. Its IUPAC name is [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] prop-2-enoate.

Molecular Properties

Compound Name[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] prop-2-enoate
PubChem CID139683375
Molecular FormulaC23H42O2
Molecular Weight350.59 g/mol
Exact Mass350.32
IUPAC Name[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] prop-2-enoate
SMILESC=CC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIInChI=1S/C23H42O2/c1-7-23(24)25-18-17-22(6)16-10-15-21(5)14-9-13-20(4)12-8-11-19(2)3/h7,17,19-21H,1,8-16,18H2,2-6H3/b22-17+/t20-,21-/m1/s1
InChIKeyCJVHGVZWTKJXRQ-DVRMEFSISA-N
XLogP7.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.59
LogP ≤ 57.10
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'}

Analyze [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] prop-2-enoate with MolForge

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Related Compounds

bis[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] decanedioate
CID 173326109
[(Z)-3,7,11,15-tetramethylhexadec-2-enyl] (Z)-5,9,13,17-tetramethyloctadec-4-enoate
CID 24840687
3,7,11,15-tetramethylhexadec-2-enyl tetracosanoate
CID 91533823
[(Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] (4Z,8E,12E,16E,20E,24Z,28E,32Z,36E)-5,9,13,17,21,25,29,33,37,41-decamethyldotetraconta-4,8,12,16,20,24,28,32,36,40-decaenoate
CID 24837759
(14E,19E)-2,6,10,14,20,24,28,32-octamethyltritriaconta-14,19-dien-17-one
CID 6272650
[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 2-hydroxybenzoate
CID 141183954
3-[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propan-1-amine
CID 154265391
methyl 4,8,12,16-tetramethylheptadec-3-enoate
CID 86672626
(E)-3,7,11,15-tetramethyl(2,5,6,9,10,13,14-13C7)hexadec-2-en-1-ol
CID 10638184
methyl (E,9R,13R)-5,9,13,17-tetramethyloctadec-4-enoate
CID 24840684
(6E)-8-methoxy-2,6-dimethylnona-2,6-diene;[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] acetate
CID 158258427
(E,7R,11R)-1-bromo-3,7,11,15-tetramethylhexadec-2-ene
CID 12905048

Frequently Asked Questions

What is the IUPAC name of [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] prop-2-enoate?
The IUPAC name of [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] prop-2-enoate (CID 139683375) is [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] prop-2-enoate.
What is the SMILES notation for [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] prop-2-enoate?
The canonical SMILES for [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] prop-2-enoate is C=CC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C.
What is the InChIKey of [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] prop-2-enoate?
The InChIKey is CJVHGVZWTKJXRQ-DVRMEFSISA-N. The full InChI is InChI=1S/C23H42O2/c1-7-23(24)25-18-17-22(6)16-10-15-21(5)14-9-13-20(4)12-8-11-19(2)3/h7,17,19-21H,1,8-16,18H2,2-6H3/b22-17+/t20-,21-/m1/s1.
What are the key properties of [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] prop-2-enoate?
[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] prop-2-enoate has a molecular weight of 350.59 g/mol, XLogP of 7.10, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] prop-2-enoate is sourced from PubChem (CID 139683375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).