8-chloro-3-methyloct-1-en-4-ol

C9H17ClO — CID 154722023

IUPAC8-chloro-3-methyloct-1-en-4-ol
SMILESC=CC(C)C(O)CCCCCl
InChIInChI=1S/C9H17ClO/c1-3-8(2)9(11)6-4-5-7-10/h3,8-9,11H,1,4-7H2,2H3
InChIKeyKIHFDISEVXXCRF-UHFFFAOYSA-N
MW176.69 g/mol
LogP2.58
Rot. Bonds6

About 8-chloro-3-methyloct-1-en-4-ol

8-chloro-3-methyloct-1-en-4-ol (PubChem CID 154722023) has the molecular formula C9H17ClO and a molecular weight of 176.69 g/mol. Its IUPAC name is 8-chloro-3-methyloct-1-en-4-ol.

Molecular Properties

Compound Name8-chloro-3-methyloct-1-en-4-ol
PubChem CID154722023
Molecular FormulaC9H17ClO
Molecular Weight176.69 g/mol
Exact Mass176.10
IUPAC Name8-chloro-3-methyloct-1-en-4-ol
SMILESC=CC(C)C(O)CCCCCl
InChIInChI=1S/C9H17ClO/c1-3-8(2)9(11)6-4-5-7-10/h3,8-9,11H,1,4-7H2,2H3
InChIKeyKIHFDISEVXXCRF-UHFFFAOYSA-N
XLogP2.58
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.69
LogP ≤ 52.58
H-Bond Donors ≤ 51
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 8-chloro-3-methyloct-1-en-4-ol?
The IUPAC name of 8-chloro-3-methyloct-1-en-4-ol (CID 154722023) is 8-chloro-3-methyloct-1-en-4-ol.
What is the SMILES notation for 8-chloro-3-methyloct-1-en-4-ol?
The canonical SMILES for 8-chloro-3-methyloct-1-en-4-ol is C=CC(C)C(O)CCCCCl.
What is the InChIKey of 8-chloro-3-methyloct-1-en-4-ol?
The InChIKey is KIHFDISEVXXCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClO/c1-3-8(2)9(11)6-4-5-7-10/h3,8-9,11H,1,4-7H2,2H3.
What are the key properties of 8-chloro-3-methyloct-1-en-4-ol?
8-chloro-3-methyloct-1-en-4-ol has a molecular weight of 176.69 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-methyloct-1-en-4-ol is sourced from PubChem (CID 154722023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).