[4-hydroxy-2,3,6-trimethyl-5-[(Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]phenyl] acetate

C31H52O3 — CID 10434967

IUPAC[4-hydroxy-2,3,6-trimethyl-5-[(Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]phenyl] acetate
SMILESCC(=O)Oc1c(C)c(C)c(O)c(C/C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)c1C
InChIInChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-18-24(5)19-20-29-27(8)31(34-28(9)32)26(7)25(6)30(29)33/h19,21-23,33H,10-18,20H2,1-9H3/b24-19-/t22-,23-/m1/s1
InChIKeyGEFRVSVMVFLHNE-AUPDVOIUSA-N
MW472.75 g/mol
LogP9.17
Rot. Bonds15

About [4-hydroxy-2,3,6-trimethyl-5-[(Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]phenyl] acetate

[4-hydroxy-2,3,6-trimethyl-5-[(Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]phenyl] acetate (PubChem CID 10434967) has the molecular formula C31H52O3 and a molecular weight of 472.75 g/mol. Its IUPAC name is [4-hydroxy-2,3,6-trimethyl-5-[(Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]phenyl] acetate.

Molecular Properties

Compound Name[4-hydroxy-2,3,6-trimethyl-5-[(Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]phenyl] acetate
PubChem CID10434967
Molecular FormulaC31H52O3
Molecular Weight472.75 g/mol
Exact Mass472.39
IUPAC Name[4-hydroxy-2,3,6-trimethyl-5-[(Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]phenyl] acetate
SMILESCC(=O)Oc1c(C)c(C)c(O)c(C/C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)c1C
InChIInChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-18-24(5)19-20-29-27(8)31(34-28(9)32)26(7)25(6)30(29)33/h19,21-23,33H,10-18,20H2,1-9H3/b24-19-/t22-,23-/m1/s1
InChIKeyGEFRVSVMVFLHNE-AUPDVOIUSA-N
XLogP9.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.75
LogP ≤ 59.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-hydroxy-2,3,6-trimethyl-5-[(Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]phenyl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[4-hydroxy-3-methyl-2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-yl] acetate
CID 130404620
2-methyl-3-(3,7,11,15-tetramethylhexadec-2-enyl)naphthalene-1,4-diol
CID 5189703
4-hydroxy-2-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-olate
CID 102119808
2,3,4-trimethyl-6-sulfanyl-5-(3,7,11,15-tetramethylhexadec-2-enyl)phenol
CID 54410535
[4-acetyloxy-3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22-hexaenyl]-2-methylnaphthalen-1-yl] acetate
CID 135190881
[4-hydroxy-2,3,6-trimethyl-5-(3-methylbutyl)phenyl] acetate
CID 22918810
1,4-dimethoxy-2-methyl-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene
CID 118053661
[4-hydroxy-3-methyl-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-yl] 2-(dimethylamino)acetate
CID 10414847
2,3-dimethyl-5-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]benzene-1,4-diol
CID 23724602
6-(2,5-diacetyloxy-3,4,6-trimethylphenyl)-4-methylhex-4-enoic acid
CID 54088102
(E)-1-(2,5-dihydroxy-3,4,6-trimethylphenyl)-3,7,11,15-tetramethylhexadec-2-en-1-one
CID 137412886
(14E,19E)-2,6,10,14,20,24,28,32-octamethyltritriaconta-14,19-dien-17-one
CID 6272650

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-2,3,6-trimethyl-5-[(Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]phenyl] acetate?
The IUPAC name of [4-hydroxy-2,3,6-trimethyl-5-[(Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]phenyl] acetate (CID 10434967) is [4-hydroxy-2,3,6-trimethyl-5-[(Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]phenyl] acetate.
What is the SMILES notation for [4-hydroxy-2,3,6-trimethyl-5-[(Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]phenyl] acetate?
The canonical SMILES for [4-hydroxy-2,3,6-trimethyl-5-[(Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]phenyl] acetate is CC(=O)Oc1c(C)c(C)c(O)c(C/C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)c1C.
What is the InChIKey of [4-hydroxy-2,3,6-trimethyl-5-[(Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]phenyl] acetate?
The InChIKey is GEFRVSVMVFLHNE-AUPDVOIUSA-N. The full InChI is InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-18-24(5)19-20-29-27(8)31(34-28(9)32)26(7)25(6)30(29)33/h19,21-23,33H,10-18,20H2,1-9H3/b24-19-/t22-,23-/m1/s1.
What are the key properties of [4-hydroxy-2,3,6-trimethyl-5-[(Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]phenyl] acetate?
[4-hydroxy-2,3,6-trimethyl-5-[(Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]phenyl] acetate has a molecular weight of 472.75 g/mol, XLogP of 9.17, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-2,3,6-trimethyl-5-[(Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]phenyl] acetate is sourced from PubChem (CID 10434967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).