methyl 7-chloro-3,3-dimethylheptanoate

C10H19ClO2 — CID 154144868

IUPACmethyl 7-chloro-3,3-dimethylheptanoate
SMILESCOC(=O)CC(C)(C)CCCCCl
InChIInChI=1S/C10H19ClO2/c1-10(2,6-4-5-7-11)8-9(12)13-3/h4-8H2,1-3H3
InChIKeyMHBVYDJPNVLTCI-UHFFFAOYSA-N
MW206.71 g/mol
LogP2.98
Rot. Bonds6

About methyl 7-chloro-3,3-dimethylheptanoate

methyl 7-chloro-3,3-dimethylheptanoate (PubChem CID 154144868) has the molecular formula C10H19ClO2 and a molecular weight of 206.71 g/mol. Its IUPAC name is methyl 7-chloro-3,3-dimethylheptanoate.

Molecular Properties

Compound Namemethyl 7-chloro-3,3-dimethylheptanoate
PubChem CID154144868
Molecular FormulaC10H19ClO2
Molecular Weight206.71 g/mol
Exact Mass206.11
IUPAC Namemethyl 7-chloro-3,3-dimethylheptanoate
SMILESCOC(=O)CC(C)(C)CCCCCl
InChIInChI=1S/C10H19ClO2/c1-10(2,6-4-5-7-11)8-9(12)13-3/h4-8H2,1-3H3
InChIKeyMHBVYDJPNVLTCI-UHFFFAOYSA-N
XLogP2.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.71
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3,3-dimethylhenicosanoate
CID 575395
methyl 7-[3-(7-methoxy-5,5-dimethyl-7-oxoheptoxy)propoxy]-3,3-dimethylheptanoate
CID 21303575
methyl 6-(6-methoxy-4,4-dimethyl-6-oxohexyl)sulfanyl-3,3-dimethylhexanoate
CID 20558319
2-(7-methoxy-5,5-dimethyl-7-oxoheptyl)propanedioate
CID 21401700
methyl 5-methoxy-3,3-dimethylpentanoate
CID 153309889
methyl 3,3-dimethylpentanoate
CID 3757207
methyl 7-chloroheptanoate
CID 529989
methyl 4-chloro(111C)butanoate
CID 11579134
5-[3-(5-methoxy-3,3-dimethyl-5-oxopentyl)sulfinylpropylsulfinyl]-3,3-dimethylpentanoic acid
CID 18752654
methyl 3-dodecyl-3-methylpentadecanoate
CID 175183210
methyl 3-(ethylamino)-3-methyldecanoate
CID 65234959
methyl 3-amino-3-chlorobutanoate
CID 174994558

Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-3,3-dimethylheptanoate?
The IUPAC name of methyl 7-chloro-3,3-dimethylheptanoate (CID 154144868) is methyl 7-chloro-3,3-dimethylheptanoate.
What is the SMILES notation for methyl 7-chloro-3,3-dimethylheptanoate?
The canonical SMILES for methyl 7-chloro-3,3-dimethylheptanoate is COC(=O)CC(C)(C)CCCCCl.
What is the InChIKey of methyl 7-chloro-3,3-dimethylheptanoate?
The InChIKey is MHBVYDJPNVLTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19ClO2/c1-10(2,6-4-5-7-11)8-9(12)13-3/h4-8H2,1-3H3.
What are the key properties of methyl 7-chloro-3,3-dimethylheptanoate?
methyl 7-chloro-3,3-dimethylheptanoate has a molecular weight of 206.71 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-3,3-dimethylheptanoate is sourced from PubChem (CID 154144868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).