3-[7-[chloro(hydroxy)methoxy]cyclotridecyl]pentanoyl chloride

C19H34Cl2O3 — CID 123551439

IUPAC3-[7-[chloro(hydroxy)methoxy]cyclotridecyl]pentanoyl chloride
SMILESCCC(CC(=O)Cl)C1CCCCCCC(OC(O)Cl)CCCCC1
InChIInChI=1S/C19H34Cl2O3/c1-2-15(14-18(20)22)16-10-6-3-4-8-12-17(24-19(21)23)13-9-5-7-11-16/h15-17,19,23H,2-14H2,1H3
InChIKeyGLUMDCJSOLIKDU-UHFFFAOYSA-N
MW381.38 g/mol
LogP5.99
Rot. Bonds6

About 3-[7-[chloro(hydroxy)methoxy]cyclotridecyl]pentanoyl chloride

3-[7-[chloro(hydroxy)methoxy]cyclotridecyl]pentanoyl chloride (PubChem CID 123551439) has the molecular formula C19H34Cl2O3 and a molecular weight of 381.38 g/mol. Its IUPAC name is 3-[7-[chloro(hydroxy)methoxy]cyclotridecyl]pentanoyl chloride.

Molecular Properties

Compound Name3-[7-[chloro(hydroxy)methoxy]cyclotridecyl]pentanoyl chloride
PubChem CID123551439
Molecular FormulaC19H34Cl2O3
Molecular Weight381.38 g/mol
Exact Mass380.19
IUPAC Name3-[7-[chloro(hydroxy)methoxy]cyclotridecyl]pentanoyl chloride
SMILESCCC(CC(=O)Cl)C1CCCCCCC(OC(O)Cl)CCCCC1
InChIInChI=1S/C19H34Cl2O3/c1-2-15(14-18(20)22)16-10-6-3-4-8-12-17(24-19(21)23)13-9-5-7-11-16/h15-17,19,23H,2-14H2,1H3
InChIKeyGLUMDCJSOLIKDU-UHFFFAOYSA-N
XLogP5.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.38
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-dicyclohexylpentan-1-one
CID 145376724
1-cyclohexyloxypropan-1-ol
CID 22483716
(2S)-2-cyclooctylbutan-1-ol
CID 122210665
4-cyclohexylhexan-2-ol
CID 11830109
phenyl (3S)-3-cyclohexylpentanoate
CID 157293682
1,5-dichloro-1,5-dicyclohexylpentan-3-one
CID 57145786
5-cyclohexylheptan-2-ol
CID 89364025
cyclopentane;4-cyclopentyl-N,N,2-trimethylhexanamide;iron
CID 162289265
2-amino-4-cyclohexylhexanoic acid
CID 19433409
methyl 5-cyclohexyl-2-oxoheptanoate
CID 11746744
2-[2-cyclohexyloxybutanoyl(methyl)amino]acetic acid
CID 119346552
diethyl 2-cyclohexyloxybutanedioate
CID 139989318

Frequently Asked Questions

What is the IUPAC name of 3-[7-[chloro(hydroxy)methoxy]cyclotridecyl]pentanoyl chloride?
The IUPAC name of 3-[7-[chloro(hydroxy)methoxy]cyclotridecyl]pentanoyl chloride (CID 123551439) is 3-[7-[chloro(hydroxy)methoxy]cyclotridecyl]pentanoyl chloride.
What is the SMILES notation for 3-[7-[chloro(hydroxy)methoxy]cyclotridecyl]pentanoyl chloride?
The canonical SMILES for 3-[7-[chloro(hydroxy)methoxy]cyclotridecyl]pentanoyl chloride is CCC(CC(=O)Cl)C1CCCCCCC(OC(O)Cl)CCCCC1.
What is the InChIKey of 3-[7-[chloro(hydroxy)methoxy]cyclotridecyl]pentanoyl chloride?
The InChIKey is GLUMDCJSOLIKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34Cl2O3/c1-2-15(14-18(20)22)16-10-6-3-4-8-12-17(24-19(21)23)13-9-5-7-11-16/h15-17,19,23H,2-14H2,1H3.
What are the key properties of 3-[7-[chloro(hydroxy)methoxy]cyclotridecyl]pentanoyl chloride?
3-[7-[chloro(hydroxy)methoxy]cyclotridecyl]pentanoyl chloride has a molecular weight of 381.38 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[chloro(hydroxy)methoxy]cyclotridecyl]pentanoyl chloride is sourced from PubChem (CID 123551439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).