1-[(E)-3-chloroprop-2-enoxy]-4-methylpentane

C9H17ClO — CID 170444045

IUPAC1-[(E)-3-chloroprop-2-enoxy]-4-methylpentane
SMILESCC(C)CCCOC/C=C/Cl
InChIInChI=1S/C9H17ClO/c1-9(2)5-3-7-11-8-4-6-10/h4,6,9H,3,5,7-8H2,1-2H3/b6-4+
InChIKeyAAHSBZXNMWUQEG-GQCTYLIASA-N
MW176.69 g/mol
LogP3.19
Rot. Bonds6

About 1-[(E)-3-chloroprop-2-enoxy]-4-methylpentane

1-[(E)-3-chloroprop-2-enoxy]-4-methylpentane (PubChem CID 170444045) has the molecular formula C9H17ClO and a molecular weight of 176.69 g/mol. Its IUPAC name is 1-[(E)-3-chloroprop-2-enoxy]-4-methylpentane.

Molecular Properties

Compound Name1-[(E)-3-chloroprop-2-enoxy]-4-methylpentane
PubChem CID170444045
Molecular FormulaC9H17ClO
Molecular Weight176.69 g/mol
Exact Mass176.10
IUPAC Name1-[(E)-3-chloroprop-2-enoxy]-4-methylpentane
SMILESCC(C)CCCOC/C=C/Cl
InChIInChI=1S/C9H17ClO/c1-9(2)5-3-7-11-8-4-6-10/h4,6,9H,3,5,7-8H2,1-2H3/b6-4+
InChIKeyAAHSBZXNMWUQEG-GQCTYLIASA-N
XLogP3.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.69
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(Z)-3-chloroprop-2-enoxy]-4-methylpentane
CID 170444047
4-methyl-1-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]pentane
CID 58371353
5-methyl-1-[2-(4-methylpentoxy)ethoxy]hexane
CID 157231841
24-methyl-1-(24-methylpentacosoxy)pentacosane
CID 57087700
1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-methylpentane
CID 58473516
6-methyl-1-[2-(6-methylheptoxy)ethoxy]heptane
CID 150695983
3-[2-(4-methylpentoxy)ethoxy]propan-1-amine
CID 155228800
1-[2-[2-[2-(4-iodopentoxy)ethoxy]ethoxy]ethoxy]-4-methylpentane
CID 166678636
1-(2,3-dimethylbutoxy)-4-methylpentane
CID 157134146
4-chloro-1-(3-methylbutoxy)pentane
CID 55030995
N-[(E)-3-chloroprop-2-enyl]-5-methylhexan-1-amine
CID 107900191
1-(2-methoxyethoxymethoxy)-4-methylpentane
CID 157079781

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-chloroprop-2-enoxy]-4-methylpentane?
The IUPAC name of 1-[(E)-3-chloroprop-2-enoxy]-4-methylpentane (CID 170444045) is 1-[(E)-3-chloroprop-2-enoxy]-4-methylpentane.
What is the SMILES notation for 1-[(E)-3-chloroprop-2-enoxy]-4-methylpentane?
The canonical SMILES for 1-[(E)-3-chloroprop-2-enoxy]-4-methylpentane is CC(C)CCCOC/C=C/Cl.
What is the InChIKey of 1-[(E)-3-chloroprop-2-enoxy]-4-methylpentane?
The InChIKey is AAHSBZXNMWUQEG-GQCTYLIASA-N. The full InChI is InChI=1S/C9H17ClO/c1-9(2)5-3-7-11-8-4-6-10/h4,6,9H,3,5,7-8H2,1-2H3/b6-4+.
What are the key properties of 1-[(E)-3-chloroprop-2-enoxy]-4-methylpentane?
1-[(E)-3-chloroprop-2-enoxy]-4-methylpentane has a molecular weight of 176.69 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-chloroprop-2-enoxy]-4-methylpentane is sourced from PubChem (CID 170444045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).