4-methyl-4-pentyl-7-propan-2-yldec-2-enal

C19H36O — CID 90961678

IUPAC4-methyl-4-pentyl-7-propan-2-yldec-2-enal
SMILESCCCCCC(C)(C=CC=O)CCC(CCC)C(C)C
InChIInChI=1S/C19H36O/c1-6-8-9-13-19(5,14-10-16-20)15-12-18(11-7-2)17(3)4/h10,14,16-18H,6-9,11-13,15H2,1-5H3
InChIKeyAIHPTQNMZDFQJB-UHFFFAOYSA-N
MW280.50 g/mol
LogP6.18
Rot. Bonds12

About 4-methyl-4-pentyl-7-propan-2-yldec-2-enal

4-methyl-4-pentyl-7-propan-2-yldec-2-enal (PubChem CID 90961678) has the molecular formula C19H36O and a molecular weight of 280.50 g/mol. Its IUPAC name is 4-methyl-4-pentyl-7-propan-2-yldec-2-enal.

Molecular Properties

Compound Name4-methyl-4-pentyl-7-propan-2-yldec-2-enal
PubChem CID90961678
Molecular FormulaC19H36O
Molecular Weight280.50 g/mol
Exact Mass280.28
IUPAC Name4-methyl-4-pentyl-7-propan-2-yldec-2-enal
SMILESCCCCCC(C)(C=CC=O)CCC(CCC)C(C)C
InChIInChI=1S/C19H36O/c1-6-8-9-13-19(5,14-10-16-20)15-12-18(11-7-2)17(3)4/h10,14,16-18H,6-9,11-13,15H2,1-5H3
InChIKeyAIHPTQNMZDFQJB-UHFFFAOYSA-N
XLogP6.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.50
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-propan-2-yldecane
CID 15038736
(Z)-4-amino-4-methylundec-2-enal
CID 167028790
8-propan-2-ylpentadecane
CID 153475308
6-propan-2-yltridecane
CID 123704479
2,2-difluoro-5-propan-2-yloctane
CID 175620292
10-propan-2-ylnonadecanal
CID 167408636
7-bromo-2,7-dimethyl-2-pentyldecanal
CID 90182766
3-amino-2-methylicosanal
CID 175546884
2,2-dimethyl-5-propan-2-yloctane;methane;2,2,5-trimethylheptane;2,2,5-trimethylnonane
CID 158588329
4-propan-2-ylnon-1-ene
CID 173177475
5-prop-2-enyl-4-propyldec-1-ene
CID 173236567
(2R)-2-[(3R)-hex-1-en-3-yl]-2-methylheptanal
CID 101243076

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-pentyl-7-propan-2-yldec-2-enal?
The IUPAC name of 4-methyl-4-pentyl-7-propan-2-yldec-2-enal (CID 90961678) is 4-methyl-4-pentyl-7-propan-2-yldec-2-enal.
What is the SMILES notation for 4-methyl-4-pentyl-7-propan-2-yldec-2-enal?
The canonical SMILES for 4-methyl-4-pentyl-7-propan-2-yldec-2-enal is CCCCCC(C)(C=CC=O)CCC(CCC)C(C)C.
What is the InChIKey of 4-methyl-4-pentyl-7-propan-2-yldec-2-enal?
The InChIKey is AIHPTQNMZDFQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O/c1-6-8-9-13-19(5,14-10-16-20)15-12-18(11-7-2)17(3)4/h10,14,16-18H,6-9,11-13,15H2,1-5H3.
What are the key properties of 4-methyl-4-pentyl-7-propan-2-yldec-2-enal?
4-methyl-4-pentyl-7-propan-2-yldec-2-enal has a molecular weight of 280.50 g/mol, XLogP of 6.18, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-pentyl-7-propan-2-yldec-2-enal is sourced from PubChem (CID 90961678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).