[4-hydroxy-3-methyl-2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-yl] acetate

C33H50O3 — CID 130404620

IUPAC[4-hydroxy-3-methyl-2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-yl] acetate
SMILESCC(=O)Oc1c(C/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)c(C)c(O)c2ccccc12
InChIInChI=1S/C33H50O3/c1-23(2)13-10-14-24(3)15-11-16-25(4)17-12-18-26(5)21-22-29-27(6)32(35)30-19-8-9-20-31(30)33(29)36-28(7)34/h8-9,19-21,23-25,35H,10-18,22H2,1-7H3/b26-21+/t24-,25-/m1/s1
InChIKeyGDYRZEOGGPHQAH-LDKDYMQTSA-N
MW494.76 g/mol
LogP9.71
Rot. Bonds15

About [4-hydroxy-3-methyl-2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-yl] acetate

[4-hydroxy-3-methyl-2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-yl] acetate (PubChem CID 130404620) has the molecular formula C33H50O3 and a molecular weight of 494.76 g/mol. Its IUPAC name is [4-hydroxy-3-methyl-2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-yl] acetate.

Molecular Properties

Compound Name[4-hydroxy-3-methyl-2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-yl] acetate
PubChem CID130404620
Molecular FormulaC33H50O3
Molecular Weight494.76 g/mol
Exact Mass494.38
IUPAC Name[4-hydroxy-3-methyl-2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-yl] acetate
SMILESCC(=O)Oc1c(C/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)c(C)c(O)c2ccccc12
InChIInChI=1S/C33H50O3/c1-23(2)13-10-14-24(3)15-11-16-25(4)17-12-18-26(5)21-22-29-27(6)32(35)30-19-8-9-20-31(30)33(29)36-28(7)34/h8-9,19-21,23-25,35H,10-18,22H2,1-7H3/b26-21+/t24-,25-/m1/s1
InChIKeyGDYRZEOGGPHQAH-LDKDYMQTSA-N
XLogP9.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.76
LogP ≤ 59.71
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'}

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Related Compounds

[4-hydroxy-3-methyl-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-yl] 2-(dimethylamino)acetate
CID 10414847
2-methyl-3-(3,7,11,15-tetramethylhexadec-2-enyl)naphthalene-1,4-diol
CID 5189703
[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-[(Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]phenyl] acetate
CID 10434967
4-hydroxy-2-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-olate
CID 102119808
1,4-dimethoxy-2-methyl-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene
CID 118053661
2-methyl-3-[(2E,6E,10E,14E,18Z,22E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,34-heptaenyl]naphthalene-1,4-diol
CID 156905875
2-methyl-3-(3,7,11,15,19,23,27,31,35-nonamethylhexatriacontyl)naphthalene-1,4-diol
CID 657021
[4-acetyloxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalen-1-yl] acetate
CID 5379593
2,3,4-trimethyl-6-sulfanyl-5-(3,7,11,15-tetramethylhexadec-2-enyl)phenol
CID 54410535
[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 2-hydroxybenzoate
CID 141183954
3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]benzene-1,2-diol
CID 19863840

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-3-methyl-2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-yl] acetate?
The IUPAC name of [4-hydroxy-3-methyl-2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-yl] acetate (CID 130404620) is [4-hydroxy-3-methyl-2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-yl] acetate.
What is the SMILES notation for [4-hydroxy-3-methyl-2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-yl] acetate?
The canonical SMILES for [4-hydroxy-3-methyl-2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-yl] acetate is CC(=O)Oc1c(C/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)c(C)c(O)c2ccccc12.
What is the InChIKey of [4-hydroxy-3-methyl-2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-yl] acetate?
The InChIKey is GDYRZEOGGPHQAH-LDKDYMQTSA-N. The full InChI is InChI=1S/C33H50O3/c1-23(2)13-10-14-24(3)15-11-16-25(4)17-12-18-26(5)21-22-29-27(6)32(35)30-19-8-9-20-31(30)33(29)36-28(7)34/h8-9,19-21,23-25,35H,10-18,22H2,1-7H3/b26-21+/t24-,25-/m1/s1.
What are the key properties of [4-hydroxy-3-methyl-2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-yl] acetate?
[4-hydroxy-3-methyl-2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-yl] acetate has a molecular weight of 494.76 g/mol, XLogP of 9.71, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-3-methyl-2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-1-yl] acetate is sourced from PubChem (CID 130404620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).