(E)-2-butoxy-3,7-dimethyloct-4-enal

C14H26O2 — CID 88768375

IUPAC(E)-2-butoxy-3,7-dimethyloct-4-enal
SMILESCCCCOC(C=O)C(C)/C=C/CC(C)C
InChIInChI=1S/C14H26O2/c1-5-6-10-16-14(11-15)13(4)9-7-8-12(2)3/h7,9,11-14H,5-6,8,10H2,1-4H3/b9-7+
InChIKeyOWVWZWCJALUWPE-VQHVLOKHSA-N
MW226.36 g/mol
LogP3.61
Rot. Bonds9

About (E)-2-butoxy-3,7-dimethyloct-4-enal

(E)-2-butoxy-3,7-dimethyloct-4-enal (PubChem CID 88768375) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is (E)-2-butoxy-3,7-dimethyloct-4-enal.

Molecular Properties

Compound Name(E)-2-butoxy-3,7-dimethyloct-4-enal
PubChem CID88768375
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name(E)-2-butoxy-3,7-dimethyloct-4-enal
SMILESCCCCOC(C=O)C(C)/C=C/CC(C)C
InChIInChI=1S/C14H26O2/c1-5-6-10-16-14(11-15)13(4)9-7-8-12(2)3/h7,9,11-14H,5-6,8,10H2,1-4H3/b9-7+
InChIKeyOWVWZWCJALUWPE-VQHVLOKHSA-N
XLogP3.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-2-butoxy-3,7-dimethyloct-4-enal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-1-butoxy-3,7-dimethyloct-4-en-1-ol
CID 23454310
(E,2R)-2-[(1R)-1-butoxyethyl]oct-3-enal
CID 101426711
ethyl (Z)-5-(3-methoxypropoxy)-4-methyl-6-oxohex-2-enoate
CID 154013536
butyl 3,7-dimethyloct-4-eneperoxoate
CID 57021385
7-[(Z)-4-methylpent-1-enyl]tridecane
CID 140612974
N-(1,1-dibutoxypropan-2-yl)formamide
CID 10130828
1-propan-2-yloxybutane;zirconium
CID 174617524
methane;1-propan-2-yloxybutane
CID 158518476
1,1,3,3-tetrabutoxypropan-2-one
CID 546234
(E)-2-methyldec-4-ene
CID 5364887
(E)-2,6-dimethylhept-3-ene
CID 5364654
4-butoxypent-1-enyl hypofluorite
CID 173343113

Frequently Asked Questions

What is the IUPAC name of (E)-2-butoxy-3,7-dimethyloct-4-enal?
The IUPAC name of (E)-2-butoxy-3,7-dimethyloct-4-enal (CID 88768375) is (E)-2-butoxy-3,7-dimethyloct-4-enal.
What is the SMILES notation for (E)-2-butoxy-3,7-dimethyloct-4-enal?
The canonical SMILES for (E)-2-butoxy-3,7-dimethyloct-4-enal is CCCCOC(C=O)C(C)/C=C/CC(C)C.
What is the InChIKey of (E)-2-butoxy-3,7-dimethyloct-4-enal?
The InChIKey is OWVWZWCJALUWPE-VQHVLOKHSA-N. The full InChI is InChI=1S/C14H26O2/c1-5-6-10-16-14(11-15)13(4)9-7-8-12(2)3/h7,9,11-14H,5-6,8,10H2,1-4H3/b9-7+.
What are the key properties of (E)-2-butoxy-3,7-dimethyloct-4-enal?
(E)-2-butoxy-3,7-dimethyloct-4-enal has a molecular weight of 226.36 g/mol, XLogP of 3.61, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-butoxy-3,7-dimethyloct-4-enal is sourced from PubChem (CID 88768375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).