3-methylheptyl carbonochloridate

C9H17ClO2 — CID 20702686

IUPAC3-methylheptyl carbonochloridate
SMILESCCCCC(C)CCOC(=O)Cl
InChIInChI=1S/C9H17ClO2/c1-3-4-5-8(2)6-7-12-9(10)11/h8H,3-7H2,1-2H3
InChIKeyMGWUWCSLXNMRGP-UHFFFAOYSA-N
MW192.69 g/mol
LogP3.58
Rot. Bonds6

About 3-methylheptyl carbonochloridate

3-methylheptyl carbonochloridate (PubChem CID 20702686) has the molecular formula C9H17ClO2 and a molecular weight of 192.69 g/mol. Its IUPAC name is 3-methylheptyl carbonochloridate.

Molecular Properties

Compound Name3-methylheptyl carbonochloridate
PubChem CID20702686
Molecular FormulaC9H17ClO2
Molecular Weight192.69 g/mol
Exact Mass192.09
IUPAC Name3-methylheptyl carbonochloridate
SMILESCCCCC(C)CCOC(=O)Cl
InChIInChI=1S/C9H17ClO2/c1-3-4-5-8(2)6-7-12-9(10)11/h8H,3-7H2,1-2H3
InChIKeyMGWUWCSLXNMRGP-UHFFFAOYSA-N
XLogP3.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.69
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methylheptyl octadecanoate
CID 174610316
bis(4-methyloctyl) butanedioate
CID 177339681
3-(3-methylheptoxy)propanamide
CID 166649066
bis(3-methyltetradecyl) hexanedioate
CID 177339640
nonadecyl carbonochloridate
CID 20513602
henicosyl carbonochloridate
CID 14150828
3,7-dimethyloctyl pentanoate
CID 3022687
bis(3-methylhexyl) carbonate
CID 19017004
3-methylhexadecyl 2-methylprop-2-enoate
CID 140601644
3-butoxypropyl carbonochloridate
CID 139806426
3-methylheptan-1-amine;propan-2-one
CID 145353822
[(2R)-hexan-2-yl] carbonochloridate
CID 124629804

Frequently Asked Questions

What is the IUPAC name of 3-methylheptyl carbonochloridate?
The IUPAC name of 3-methylheptyl carbonochloridate (CID 20702686) is 3-methylheptyl carbonochloridate.
What is the SMILES notation for 3-methylheptyl carbonochloridate?
The canonical SMILES for 3-methylheptyl carbonochloridate is CCCCC(C)CCOC(=O)Cl.
What is the InChIKey of 3-methylheptyl carbonochloridate?
The InChIKey is MGWUWCSLXNMRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClO2/c1-3-4-5-8(2)6-7-12-9(10)11/h8H,3-7H2,1-2H3.
What are the key properties of 3-methylheptyl carbonochloridate?
3-methylheptyl carbonochloridate has a molecular weight of 192.69 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylheptyl carbonochloridate is sourced from PubChem (CID 20702686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).