1-chloro-2-(2-methylprop-2-enoxymethyl)octane

C13H25ClO — CID 18678079

IUPAC1-chloro-2-(2-methylprop-2-enoxymethyl)octane
SMILESC=C(C)COCC(CCl)CCCCCC
InChIInChI=1S/C13H25ClO/c1-4-5-6-7-8-13(9-14)11-15-10-12(2)3/h13H,2,4-11H2,1,3H3
InChIKeyOUHCHTCTLWDVRQ-UHFFFAOYSA-N
MW232.79 g/mol
LogP4.40
Rot. Bonds10

About 1-chloro-2-(2-methylprop-2-enoxymethyl)octane

1-chloro-2-(2-methylprop-2-enoxymethyl)octane (PubChem CID 18678079) has the molecular formula C13H25ClO and a molecular weight of 232.79 g/mol. Its IUPAC name is 1-chloro-2-(2-methylprop-2-enoxymethyl)octane.

Molecular Properties

Compound Name1-chloro-2-(2-methylprop-2-enoxymethyl)octane
PubChem CID18678079
Molecular FormulaC13H25ClO
Molecular Weight232.79 g/mol
Exact Mass232.16
IUPAC Name1-chloro-2-(2-methylprop-2-enoxymethyl)octane
SMILESC=C(C)COCC(CCl)CCCCCC
InChIInChI=1S/C13H25ClO/c1-4-5-6-7-8-13(9-14)11-15-10-12(2)3/h13H,2,4-11H2,1,3H3
InChIKeyOUHCHTCTLWDVRQ-UHFFFAOYSA-N
XLogP4.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.79
LogP ≤ 54.40
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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Related Compounds

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1-(2-methylprop-2-enoxy)dodecane
CID 156690078
4-(chloromethyl)tridecane
CID 66033644
1-(2-methylprop-2-enoxy)-4-[2,2,2-tri(propan-2-yloxy)ethyl]undecane
CID 151589959
13-(chloromethyl)pentacosane;N,N-dimethylmethanamine
CID 87988252
N-[2-(2-methylprop-2-enoxy)ethyl]undecan-6-amine
CID 114465862
9-(tetradecoxymethyl)nonadecane
CID 142746550
10-(butoxymethyl)henicosane
CID 87840055
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CID 87840359
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CID 86224814

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(2-methylprop-2-enoxymethyl)octane?
The IUPAC name of 1-chloro-2-(2-methylprop-2-enoxymethyl)octane (CID 18678079) is 1-chloro-2-(2-methylprop-2-enoxymethyl)octane.
What is the SMILES notation for 1-chloro-2-(2-methylprop-2-enoxymethyl)octane?
The canonical SMILES for 1-chloro-2-(2-methylprop-2-enoxymethyl)octane is C=C(C)COCC(CCl)CCCCCC.
What is the InChIKey of 1-chloro-2-(2-methylprop-2-enoxymethyl)octane?
The InChIKey is OUHCHTCTLWDVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25ClO/c1-4-5-6-7-8-13(9-14)11-15-10-12(2)3/h13H,2,4-11H2,1,3H3.
What are the key properties of 1-chloro-2-(2-methylprop-2-enoxymethyl)octane?
1-chloro-2-(2-methylprop-2-enoxymethyl)octane has a molecular weight of 232.79 g/mol, XLogP of 4.40, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(2-methylprop-2-enoxymethyl)octane is sourced from PubChem (CID 18678079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).