2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-diol

C30H46O2 — CID 91820032

IUPAC2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-diol
SMILESC/C(=C\Cc1cc(O)c2ccccc2c1O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIInChI=1S/C30H46O2/c1-22(2)11-8-12-23(3)13-9-14-24(4)15-10-16-25(5)19-20-26-21-29(31)27-17-6-7-18-28(27)30(26)32/h6-7,17-19,21-24,31-32H,8-16,20H2,1-5H3/b25-19+/t23-,24-/m1/s1
InChIKeyAEFNZGGBWOQYID-KQPZCCJBSA-N
MW438.70 g/mol
LogP9.18
Rot. Bonds14

About 2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-diol

2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-diol (PubChem CID 91820032) has the molecular formula C30H46O2 and a molecular weight of 438.70 g/mol. Its IUPAC name is 2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-diol.

Molecular Properties

Compound Name2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-diol
PubChem CID91820032
Molecular FormulaC30H46O2
Molecular Weight438.70 g/mol
Exact Mass438.35
IUPAC Name2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-diol
SMILESC/C(=C\Cc1cc(O)c2ccccc2c1O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIInChI=1S/C30H46O2/c1-22(2)11-8-12-23(3)13-9-14-24(4)15-10-16-25(5)19-20-26-21-29(31)27-17-6-7-18-28(27)30(26)32/h6-7,17-19,21-24,31-32H,8-16,20H2,1-5H3/b25-19+/t23-,24-/m1/s1
InChIKeyAEFNZGGBWOQYID-KQPZCCJBSA-N
XLogP9.18
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.70
LogP ≤ 59.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-diol?
The IUPAC name of 2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-diol (CID 91820032) is 2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-diol.
What is the SMILES notation for 2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-diol?
The canonical SMILES for 2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-diol is C/C(=C\Cc1cc(O)c2ccccc2c1O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C.
What is the InChIKey of 2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-diol?
The InChIKey is AEFNZGGBWOQYID-KQPZCCJBSA-N. The full InChI is InChI=1S/C30H46O2/c1-22(2)11-8-12-23(3)13-9-14-24(4)15-10-16-25(5)19-20-26-21-29(31)27-17-6-7-18-28(27)30(26)32/h6-7,17-19,21-24,31-32H,8-16,20H2,1-5H3/b25-19+/t23-,24-/m1/s1.
What are the key properties of 2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-diol?
2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-diol has a molecular weight of 438.70 g/mol, XLogP of 9.18, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-diol is sourced from PubChem (CID 91820032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).