2-[(Z)-but-1-enyl]-3,5-dimethyl-6-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]cyclohexa-2,5-diene-1,4-dione

C32H52O2 — CID 58059562

IUPAC2-[(Z)-but-1-enyl]-3,5-dimethyl-6-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC/C=C\C1=C(C)C(=O)C(C)=C(C/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)C1=O
InChIInChI=1S/C32H52O2/c1-9-10-20-29-27(7)31(33)28(8)30(32(29)34)22-21-26(6)19-13-18-25(5)17-12-16-24(4)15-11-14-23(2)3/h10,20-21,23-25H,9,11-19,22H2,1-8H3/b20-10-,26-21+
InChIKeyWAZSJCJRZGQSLO-JEPUGQPXSA-N
MW468.77 g/mol
LogP9.51
Rot. Bonds16

About 2-[(Z)-but-1-enyl]-3,5-dimethyl-6-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]cyclohexa-2,5-diene-1,4-dione

2-[(Z)-but-1-enyl]-3,5-dimethyl-6-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 58059562) has the molecular formula C32H52O2 and a molecular weight of 468.77 g/mol. Its IUPAC name is 2-[(Z)-but-1-enyl]-3,5-dimethyl-6-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[(Z)-but-1-enyl]-3,5-dimethyl-6-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID58059562
Molecular FormulaC32H52O2
Molecular Weight468.77 g/mol
Exact Mass468.40
IUPAC Name2-[(Z)-but-1-enyl]-3,5-dimethyl-6-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC/C=C\C1=C(C)C(=O)C(C)=C(C/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)C1=O
InChIInChI=1S/C32H52O2/c1-9-10-20-29-27(7)31(33)28(8)30(32(29)34)22-21-26(6)19-13-18-25(5)17-12-16-24(4)15-11-14-23(2)3/h10,20-21,23-25H,9,11-19,22H2,1-8H3/b20-10-,26-21+
InChIKeyWAZSJCJRZGQSLO-JEPUGQPXSA-N
XLogP9.51
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.77
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-but-1-enyl]-3,5-dimethyl-6-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[(Z)-but-1-enyl]-3,5-dimethyl-6-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]cyclohexa-2,5-diene-1,4-dione (CID 58059562) is 2-[(Z)-but-1-enyl]-3,5-dimethyl-6-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[(Z)-but-1-enyl]-3,5-dimethyl-6-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[(Z)-but-1-enyl]-3,5-dimethyl-6-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]cyclohexa-2,5-diene-1,4-dione is CC/C=C\C1=C(C)C(=O)C(C)=C(C/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)C1=O.
What is the InChIKey of 2-[(Z)-but-1-enyl]-3,5-dimethyl-6-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is WAZSJCJRZGQSLO-JEPUGQPXSA-N. The full InChI is InChI=1S/C32H52O2/c1-9-10-20-29-27(7)31(33)28(8)30(32(29)34)22-21-26(6)19-13-18-25(5)17-12-16-24(4)15-11-14-23(2)3/h10,20-21,23-25H,9,11-19,22H2,1-8H3/b20-10-,26-21+.
What are the key properties of 2-[(Z)-but-1-enyl]-3,5-dimethyl-6-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]cyclohexa-2,5-diene-1,4-dione?
2-[(Z)-but-1-enyl]-3,5-dimethyl-6-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 468.77 g/mol, XLogP of 9.51, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-but-1-enyl]-3,5-dimethyl-6-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 58059562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).