(E)-16-(3,4-dimethylphenyl)-2,6,10,10,14-pentamethylhexadec-5-enal

C29H48O — CID 129151595

IUPAC(E)-16-(3,4-dimethylphenyl)-2,6,10,10,14-pentamethylhexadec-5-enal
SMILESC/C(=C\CCC(C)C=O)CCCC(C)(C)CCCC(C)CCc1ccc(C)c(C)c1
InChIInChI=1S/C29H48O/c1-23(11-8-12-25(3)22-30)13-9-19-29(6,7)20-10-14-24(2)15-17-28-18-16-26(4)27(5)21-28/h11,16,18,21-22,24-25H,8-10,12-15,17,19-20H2,1-7H3/b23-11+
InChIKeyDWIDWIZYPKYABK-FOKLQQMPSA-N
MW412.70 g/mol
LogP8.80
Rot. Bonds15

About (E)-16-(3,4-dimethylphenyl)-2,6,10,10,14-pentamethylhexadec-5-enal

(E)-16-(3,4-dimethylphenyl)-2,6,10,10,14-pentamethylhexadec-5-enal (PubChem CID 129151595) has the molecular formula C29H48O and a molecular weight of 412.70 g/mol. Its IUPAC name is (E)-16-(3,4-dimethylphenyl)-2,6,10,10,14-pentamethylhexadec-5-enal.

Molecular Properties

Compound Name(E)-16-(3,4-dimethylphenyl)-2,6,10,10,14-pentamethylhexadec-5-enal
PubChem CID129151595
Molecular FormulaC29H48O
Molecular Weight412.70 g/mol
Exact Mass412.37
IUPAC Name(E)-16-(3,4-dimethylphenyl)-2,6,10,10,14-pentamethylhexadec-5-enal
SMILESC/C(=C\CCC(C)C=O)CCCC(C)(C)CCCC(C)CCc1ccc(C)c(C)c1
InChIInChI=1S/C29H48O/c1-23(11-8-12-25(3)22-30)13-9-19-29(6,7)20-10-14-24(2)15-17-28-18-16-26(4)27(5)21-28/h11,16,18,21-22,24-25H,8-10,12-15,17,19-20H2,1-7H3/b23-11+
InChIKeyDWIDWIZYPKYABK-FOKLQQMPSA-N
XLogP8.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.70
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-16-(3,4-dimethylphenyl)-2,6,10,10,14-pentamethylhexadec-5-enal?
The IUPAC name of (E)-16-(3,4-dimethylphenyl)-2,6,10,10,14-pentamethylhexadec-5-enal (CID 129151595) is (E)-16-(3,4-dimethylphenyl)-2,6,10,10,14-pentamethylhexadec-5-enal.
What is the SMILES notation for (E)-16-(3,4-dimethylphenyl)-2,6,10,10,14-pentamethylhexadec-5-enal?
The canonical SMILES for (E)-16-(3,4-dimethylphenyl)-2,6,10,10,14-pentamethylhexadec-5-enal is C/C(=C\CCC(C)C=O)CCCC(C)(C)CCCC(C)CCc1ccc(C)c(C)c1.
What is the InChIKey of (E)-16-(3,4-dimethylphenyl)-2,6,10,10,14-pentamethylhexadec-5-enal?
The InChIKey is DWIDWIZYPKYABK-FOKLQQMPSA-N. The full InChI is InChI=1S/C29H48O/c1-23(11-8-12-25(3)22-30)13-9-19-29(6,7)20-10-14-24(2)15-17-28-18-16-26(4)27(5)21-28/h11,16,18,21-22,24-25H,8-10,12-15,17,19-20H2,1-7H3/b23-11+.
What are the key properties of (E)-16-(3,4-dimethylphenyl)-2,6,10,10,14-pentamethylhexadec-5-enal?
(E)-16-(3,4-dimethylphenyl)-2,6,10,10,14-pentamethylhexadec-5-enal has a molecular weight of 412.70 g/mol, XLogP of 8.80, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-16-(3,4-dimethylphenyl)-2,6,10,10,14-pentamethylhexadec-5-enal is sourced from PubChem (CID 129151595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).