ethyl 5-[2-(9,9-dimethyldecyl)cyclopropyl]pentanoate

C22H42O2 — CID 58069968

IUPACethyl 5-[2-(9,9-dimethyldecyl)cyclopropyl]pentanoate
SMILESCCOC(=O)CCCCC1CC1CCCCCCCCC(C)(C)C
InChIInChI=1S/C22H42O2/c1-5-24-21(23)16-12-11-15-20-18-19(20)14-10-8-6-7-9-13-17-22(2,3)4/h19-20H,5-18H2,1-4H3
InChIKeySPMJARJLRAGMCI-UHFFFAOYSA-N
MW338.58 g/mol
LogP6.91
Rot. Bonds14

About ethyl 5-[2-(9,9-dimethyldecyl)cyclopropyl]pentanoate

ethyl 5-[2-(9,9-dimethyldecyl)cyclopropyl]pentanoate (PubChem CID 58069968) has the molecular formula C22H42O2 and a molecular weight of 338.58 g/mol. Its IUPAC name is ethyl 5-[2-(9,9-dimethyldecyl)cyclopropyl]pentanoate.

Molecular Properties

Compound Nameethyl 5-[2-(9,9-dimethyldecyl)cyclopropyl]pentanoate
PubChem CID58069968
Molecular FormulaC22H42O2
Molecular Weight338.58 g/mol
Exact Mass338.32
IUPAC Nameethyl 5-[2-(9,9-dimethyldecyl)cyclopropyl]pentanoate
SMILESCCOC(=O)CCCCC1CC1CCCCCCCCC(C)(C)C
InChIInChI=1S/C22H42O2/c1-5-24-21(23)16-12-11-15-20-18-19(20)14-10-8-6-7-9-13-17-22(2,3)4/h19-20H,5-18H2,1-4H3
InChIKeySPMJARJLRAGMCI-UHFFFAOYSA-N
XLogP6.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.58
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 9-[(1R,2R)-2-prop-2-enylcyclopropyl]nonanoate
CID 11043727
amino 7,7-dimethyloctanoate
CID 156697995
ethyl 6-[2-[9-(dimethylamino)hexadecyl]cyclopropyl]hexanoate
CID 71678297
ethyl 8-[2-[9-(dimethylamino)hexadecyl]cyclopropyl]octanoate
CID 71678465
diethyl icosanedioate
CID 5058538
1-butyl-2-(5,5-dimethylhexyl)cyclopropane
CID 140604745
diethyl hexanedioate
CID 160747628
diethyl 4,4-dimethylnonanedioate
CID 71397840
ethyl 8,8,8-trichlorooctanoate
CID 141267999
ethyl 4-[2-[11-(dimethylamino)icosyl]cyclopropyl]butanoate
CID 71678300
decyl 6,6-dimethylheptanoate
CID 141285002
methyl 11-(2-propylcyclopropyl)undecanoate
CID 11414874

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(9,9-dimethyldecyl)cyclopropyl]pentanoate?
The IUPAC name of ethyl 5-[2-(9,9-dimethyldecyl)cyclopropyl]pentanoate (CID 58069968) is ethyl 5-[2-(9,9-dimethyldecyl)cyclopropyl]pentanoate.
What is the SMILES notation for ethyl 5-[2-(9,9-dimethyldecyl)cyclopropyl]pentanoate?
The canonical SMILES for ethyl 5-[2-(9,9-dimethyldecyl)cyclopropyl]pentanoate is CCOC(=O)CCCCC1CC1CCCCCCCCC(C)(C)C.
What is the InChIKey of ethyl 5-[2-(9,9-dimethyldecyl)cyclopropyl]pentanoate?
The InChIKey is SPMJARJLRAGMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O2/c1-5-24-21(23)16-12-11-15-20-18-19(20)14-10-8-6-7-9-13-17-22(2,3)4/h19-20H,5-18H2,1-4H3.
What are the key properties of ethyl 5-[2-(9,9-dimethyldecyl)cyclopropyl]pentanoate?
ethyl 5-[2-(9,9-dimethyldecyl)cyclopropyl]pentanoate has a molecular weight of 338.58 g/mol, XLogP of 6.91, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(9,9-dimethyldecyl)cyclopropyl]pentanoate is sourced from PubChem (CID 58069968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).