7-chloro-2-methyl-6-[1-(2-methylpropoxy)ethoxy]hept-1-en-3-ol

C14H27ClO3 — CID 88751176

IUPAC7-chloro-2-methyl-6-[1-(2-methylpropoxy)ethoxy]hept-1-en-3-ol
SMILESC=C(C)C(O)CCC(CCl)OC(C)OCC(C)C
InChIInChI=1S/C14H27ClO3/c1-10(2)9-17-12(5)18-13(8-15)6-7-14(16)11(3)4/h10,12-14,16H,3,6-9H2,1-2,4-5H3
InChIKeyNVACSMIWOJHNSD-UHFFFAOYSA-N
MW278.82 g/mol
LogP3.35
Rot. Bonds10

About 7-chloro-2-methyl-6-[1-(2-methylpropoxy)ethoxy]hept-1-en-3-ol

7-chloro-2-methyl-6-[1-(2-methylpropoxy)ethoxy]hept-1-en-3-ol (PubChem CID 88751176) has the molecular formula C14H27ClO3 and a molecular weight of 278.82 g/mol. Its IUPAC name is 7-chloro-2-methyl-6-[1-(2-methylpropoxy)ethoxy]hept-1-en-3-ol.

Molecular Properties

Compound Name7-chloro-2-methyl-6-[1-(2-methylpropoxy)ethoxy]hept-1-en-3-ol
PubChem CID88751176
Molecular FormulaC14H27ClO3
Molecular Weight278.82 g/mol
Exact Mass278.16
IUPAC Name7-chloro-2-methyl-6-[1-(2-methylpropoxy)ethoxy]hept-1-en-3-ol
SMILESC=C(C)C(O)CCC(CCl)OC(C)OCC(C)C
InChIInChI=1S/C14H27ClO3/c1-10(2)9-17-12(5)18-13(8-15)6-7-14(16)11(3)4/h10,12-14,16H,3,6-9H2,1-2,4-5H3
InChIKeyNVACSMIWOJHNSD-UHFFFAOYSA-N
XLogP3.35
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.82
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-methyl-6-[1-(2-methylpropoxy)ethoxy]hept-1-en-3-ol?
The IUPAC name of 7-chloro-2-methyl-6-[1-(2-methylpropoxy)ethoxy]hept-1-en-3-ol (CID 88751176) is 7-chloro-2-methyl-6-[1-(2-methylpropoxy)ethoxy]hept-1-en-3-ol.
What is the SMILES notation for 7-chloro-2-methyl-6-[1-(2-methylpropoxy)ethoxy]hept-1-en-3-ol?
The canonical SMILES for 7-chloro-2-methyl-6-[1-(2-methylpropoxy)ethoxy]hept-1-en-3-ol is C=C(C)C(O)CCC(CCl)OC(C)OCC(C)C.
What is the InChIKey of 7-chloro-2-methyl-6-[1-(2-methylpropoxy)ethoxy]hept-1-en-3-ol?
The InChIKey is NVACSMIWOJHNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27ClO3/c1-10(2)9-17-12(5)18-13(8-15)6-7-14(16)11(3)4/h10,12-14,16H,3,6-9H2,1-2,4-5H3.
What are the key properties of 7-chloro-2-methyl-6-[1-(2-methylpropoxy)ethoxy]hept-1-en-3-ol?
7-chloro-2-methyl-6-[1-(2-methylpropoxy)ethoxy]hept-1-en-3-ol has a molecular weight of 278.82 g/mol, XLogP of 3.35, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-methyl-6-[1-(2-methylpropoxy)ethoxy]hept-1-en-3-ol is sourced from PubChem (CID 88751176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).