(E)-1-(3-chloropropoxy)-3,4,4-trimethylpent-2-ene

C11H21ClO — CID 125476331

IUPAC(E)-1-(3-chloropropoxy)-3,4,4-trimethylpent-2-ene
SMILESC/C(=C\COCCCCl)C(C)(C)C
InChIInChI=1S/C11H21ClO/c1-10(11(2,3)4)6-9-13-8-5-7-12/h6H,5,7-9H2,1-4H3/b10-6+
InChIKeyYOKDLFPETJPAKC-UXBLZVDNSA-N
MW204.74 g/mol
LogP3.62
Rot. Bonds5

About (E)-1-(3-chloropropoxy)-3,4,4-trimethylpent-2-ene

(E)-1-(3-chloropropoxy)-3,4,4-trimethylpent-2-ene (PubChem CID 125476331) has the molecular formula C11H21ClO and a molecular weight of 204.74 g/mol. Its IUPAC name is (E)-1-(3-chloropropoxy)-3,4,4-trimethylpent-2-ene.

Molecular Properties

Compound Name(E)-1-(3-chloropropoxy)-3,4,4-trimethylpent-2-ene
PubChem CID125476331
Molecular FormulaC11H21ClO
Molecular Weight204.74 g/mol
Exact Mass204.13
IUPAC Name(E)-1-(3-chloropropoxy)-3,4,4-trimethylpent-2-ene
SMILESC/C(=C\COCCCCl)C(C)(C)C
InChIInChI=1S/C11H21ClO/c1-10(11(2,3)4)6-9-13-8-5-7-12/h6H,5,7-9H2,1-4H3/b10-6+
InChIKeyYOKDLFPETJPAKC-UXBLZVDNSA-N
XLogP3.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.74
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-chloropropoxy)-3,4,4-trimethylpent-2-ene?
The IUPAC name of (E)-1-(3-chloropropoxy)-3,4,4-trimethylpent-2-ene (CID 125476331) is (E)-1-(3-chloropropoxy)-3,4,4-trimethylpent-2-ene.
What is the SMILES notation for (E)-1-(3-chloropropoxy)-3,4,4-trimethylpent-2-ene?
The canonical SMILES for (E)-1-(3-chloropropoxy)-3,4,4-trimethylpent-2-ene is C/C(=C\COCCCCl)C(C)(C)C.
What is the InChIKey of (E)-1-(3-chloropropoxy)-3,4,4-trimethylpent-2-ene?
The InChIKey is YOKDLFPETJPAKC-UXBLZVDNSA-N. The full InChI is InChI=1S/C11H21ClO/c1-10(11(2,3)4)6-9-13-8-5-7-12/h6H,5,7-9H2,1-4H3/b10-6+.
What are the key properties of (E)-1-(3-chloropropoxy)-3,4,4-trimethylpent-2-ene?
(E)-1-(3-chloropropoxy)-3,4,4-trimethylpent-2-ene has a molecular weight of 204.74 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-chloropropoxy)-3,4,4-trimethylpent-2-ene is sourced from PubChem (CID 125476331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).