2-(2-methylpentyl)oct-2-enal

C14H26O — CID 54262273

IUPAC2-(2-methylpentyl)oct-2-enal
SMILESCCCCCC=C(C=O)CC(C)CCC
InChIInChI=1S/C14H26O/c1-4-6-7-8-10-14(12-15)11-13(3)9-5-2/h10,12-13H,4-9,11H2,1-3H3
InChIKeyREIKFBUSJTYBCI-UHFFFAOYSA-N
MW210.36 g/mol
LogP4.52
Rot. Bonds9

About 2-(2-methylpentyl)oct-2-enal

2-(2-methylpentyl)oct-2-enal (PubChem CID 54262273) has the molecular formula C14H26O and a molecular weight of 210.36 g/mol. Its IUPAC name is 2-(2-methylpentyl)oct-2-enal.

Molecular Properties

Compound Name2-(2-methylpentyl)oct-2-enal
PubChem CID54262273
Molecular FormulaC14H26O
Molecular Weight210.36 g/mol
Exact Mass210.20
IUPAC Name2-(2-methylpentyl)oct-2-enal
SMILESCCCCCC=C(C=O)CC(C)CCC
InChIInChI=1S/C14H26O/c1-4-6-7-8-10-14(12-15)11-13(3)9-5-2/h10,12-13H,4-9,11H2,1-3H3
InChIKeyREIKFBUSJTYBCI-UHFFFAOYSA-N
XLogP4.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.36
LogP ≤ 54.52
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

2-hexylidenenonanal
CID 54074680
2-octadecyldocos-2-enal
CID 54072385
(E)-2,10,16-trimethyldocos-2-enal
CID 14804078
2-pentylideneoctanal
CID 57053473
2-(2-chloroethyl)tricos-2-enal
CID 175199289
(Z)-2-hydroxyoct-2-enoic acid
CID 87585119
2,8-dimethylhexadec-2-enoic acid
CID 90737317
5-methyl-2-(4-methylpentyl)oct-2-enal
CID 57062891
(E)-2-benzyloct-2-enal
CID 23267291
2-fluorooct-2-enal
CID 130783642
2-iodooct-2-enal
CID 74960497
7,11-dimethyltridec-6-ene
CID 91025564

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpentyl)oct-2-enal?
The IUPAC name of 2-(2-methylpentyl)oct-2-enal (CID 54262273) is 2-(2-methylpentyl)oct-2-enal.
What is the SMILES notation for 2-(2-methylpentyl)oct-2-enal?
The canonical SMILES for 2-(2-methylpentyl)oct-2-enal is CCCCCC=C(C=O)CC(C)CCC.
What is the InChIKey of 2-(2-methylpentyl)oct-2-enal?
The InChIKey is REIKFBUSJTYBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O/c1-4-6-7-8-10-14(12-15)11-13(3)9-5-2/h10,12-13H,4-9,11H2,1-3H3.
What are the key properties of 2-(2-methylpentyl)oct-2-enal?
2-(2-methylpentyl)oct-2-enal has a molecular weight of 210.36 g/mol, XLogP of 4.52, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpentyl)oct-2-enal is sourced from PubChem (CID 54262273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).