(E)-2-chloro-2,5,5-trimethylhex-3-ene

C9H17Cl — CID 118583254

IUPAC(E)-2-chloro-2,5,5-trimethylhex-3-ene
SMILESCC(C)(C)/C=C/C(C)(C)Cl
InChIInChI=1S/C9H17Cl/c1-8(2,3)6-7-9(4,5)10/h6-7H,1-5H3/b7-6+
InChIKeyFGZABTTXDGTYSM-VOTSOKGWSA-N
MW160.69 g/mol
LogP3.61
Rot. Bonds1

About (E)-2-chloro-2,5,5-trimethylhex-3-ene

(E)-2-chloro-2,5,5-trimethylhex-3-ene (PubChem CID 118583254) has the molecular formula C9H17Cl and a molecular weight of 160.69 g/mol. Its IUPAC name is (E)-2-chloro-2,5,5-trimethylhex-3-ene.

Molecular Properties

Compound Name(E)-2-chloro-2,5,5-trimethylhex-3-ene
PubChem CID118583254
Molecular FormulaC9H17Cl
Molecular Weight160.69 g/mol
Exact Mass160.10
IUPAC Name(E)-2-chloro-2,5,5-trimethylhex-3-ene
SMILESCC(C)(C)/C=C/C(C)(C)Cl
InChIInChI=1S/C9H17Cl/c1-8(2,3)6-7-9(4,5)10/h6-7H,1-5H3/b7-6+
InChIKeyFGZABTTXDGTYSM-VOTSOKGWSA-N
XLogP3.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.69
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'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)-2-chloro-2,5,5-trimethylhex-3-ene?
The IUPAC name of (E)-2-chloro-2,5,5-trimethylhex-3-ene (CID 118583254) is (E)-2-chloro-2,5,5-trimethylhex-3-ene.
What is the SMILES notation for (E)-2-chloro-2,5,5-trimethylhex-3-ene?
The canonical SMILES for (E)-2-chloro-2,5,5-trimethylhex-3-ene is CC(C)(C)/C=C/C(C)(C)Cl.
What is the InChIKey of (E)-2-chloro-2,5,5-trimethylhex-3-ene?
The InChIKey is FGZABTTXDGTYSM-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H17Cl/c1-8(2,3)6-7-9(4,5)10/h6-7H,1-5H3/b7-6+.
What are the key properties of (E)-2-chloro-2,5,5-trimethylhex-3-ene?
(E)-2-chloro-2,5,5-trimethylhex-3-ene has a molecular weight of 160.69 g/mol, XLogP of 3.61, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-chloro-2,5,5-trimethylhex-3-ene is sourced from PubChem (CID 118583254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).