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

C27H44O3 — CID 141183954

IUPAC[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 2-hydroxybenzoate
SMILESC/C(=C\COC(=O)c1ccccc1O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIInChI=1S/C27H44O3/c1-21(2)11-8-12-22(3)13-9-14-23(4)15-10-16-24(5)19-20-30-27(29)25-17-6-7-18-26(25)28/h6-7,17-19,21-23,28H,8-16,20H2,1-5H3/b24-19+/t22-,23-/m1/s1
InChIKeyGYWADCOTVTUXHC-OLOZJIBXSA-N
MW416.65 g/mol
LogP7.93
Rot. Bonds15

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

[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 2-hydroxybenzoate (PubChem CID 141183954) has the molecular formula C27H44O3 and a molecular weight of 416.65 g/mol. Its IUPAC name is [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 2-hydroxybenzoate.

Molecular Properties

Compound Name[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 2-hydroxybenzoate
PubChem CID141183954
Molecular FormulaC27H44O3
Molecular Weight416.65 g/mol
Exact Mass416.33
IUPAC Name[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 2-hydroxybenzoate
SMILESC/C(=C\COC(=O)c1ccccc1O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIInChI=1S/C27H44O3/c1-21(2)11-8-12-22(3)13-9-14-23(4)15-10-16-24(5)19-20-30-27(29)25-17-6-7-18-26(25)28/h6-7,17-19,21-23,28H,8-16,20H2,1-5H3/b24-19+/t22-,23-/m1/s1
InChIKeyGYWADCOTVTUXHC-OLOZJIBXSA-N
XLogP7.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.65
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Related Compounds

3,7-dimethyloctyl 2-hydroxybenzoate
CID 166045648
3,7,11-trimethyldodecyl 2-hydroxybenzoate
CID 166045663
[(E)-4-hydroxy-3-methylbut-2-enyl] 2-hydroxybenzoate
CID 101417724
bis[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] decanedioate
CID 173326109
[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] prop-2-enoate
CID 139683375
[(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
3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]benzene-1,2-diol
CID 19863840
(14E,19E)-2,6,10,14,20,24,28,32-octamethyltritriaconta-14,19-dien-17-one
CID 6272650
[4-hydroxy-3-methyl-2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-yl] acetate
CID 130404620
2-(3,7,11,15-tetramethylhexadec-2-enyl)isoindole-1,3-dione
CID 175607133

Frequently Asked Questions

What is the IUPAC name of [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 2-hydroxybenzoate?
The IUPAC name of [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 2-hydroxybenzoate (CID 141183954) is [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 2-hydroxybenzoate.
What is the SMILES notation for [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 2-hydroxybenzoate?
The canonical SMILES for [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 2-hydroxybenzoate is C/C(=C\COC(=O)c1ccccc1O)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] 2-hydroxybenzoate?
The InChIKey is GYWADCOTVTUXHC-OLOZJIBXSA-N. The full InChI is InChI=1S/C27H44O3/c1-21(2)11-8-12-22(3)13-9-14-23(4)15-10-16-24(5)19-20-30-27(29)25-17-6-7-18-26(25)28/h6-7,17-19,21-23,28H,8-16,20H2,1-5H3/b24-19+/t22-,23-/m1/s1.
What are the key properties of [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 2-hydroxybenzoate?
[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 2-hydroxybenzoate has a molecular weight of 416.65 g/mol, XLogP of 7.93, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 2-hydroxybenzoate is sourced from PubChem (CID 141183954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).