(1-octylcyclopropyl) octanoate

C19H36O2 — CID 21488075

IUPAC(1-octylcyclopropyl) octanoate
SMILESCCCCCCCCC1(OC(=O)CCCCCCC)CC1
InChIInChI=1S/C19H36O2/c1-3-5-7-9-11-13-15-19(16-17-19)21-18(20)14-12-10-8-6-4-2/h3-17H2,1-2H3
InChIKeyVCRLWUKHIJUDQJ-UHFFFAOYSA-N
MW296.49 g/mol
LogP6.17
Rot. Bonds14

About (1-octylcyclopropyl) octanoate

(1-octylcyclopropyl) octanoate (PubChem CID 21488075) has the molecular formula C19H36O2 and a molecular weight of 296.49 g/mol. Its IUPAC name is (1-octylcyclopropyl) octanoate.

Molecular Properties

Compound Name(1-octylcyclopropyl) octanoate
PubChem CID21488075
Molecular FormulaC19H36O2
Molecular Weight296.49 g/mol
Exact Mass296.27
IUPAC Name(1-octylcyclopropyl) octanoate
SMILESCCCCCCCCC1(OC(=O)CCCCCCC)CC1
InChIInChI=1S/C19H36O2/c1-3-5-7-9-11-13-15-19(16-17-19)21-18(20)14-12-10-8-6-4-2/h3-17H2,1-2H3
InChIKeyVCRLWUKHIJUDQJ-UHFFFAOYSA-N
XLogP6.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.49
LogP ≤ 56.17
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

bis(1-pentylcyclohexyl) butanedioate
CID 174843513
(1-pentylcyclohexyl) butanoate
CID 101311537
(4-amino-1-bicyclo[2.2.2]octanyl) nonanoate
CID 175429769
methyl 8-(1-heptylcyclohexyl)octanoate
CID 118260042
CID 57170369
CID 57170369
octanoyl tridecaneperoxoate
CID 141014591
pentadecanoyl hexadecanoate
CID 87499774
ditetradecanoyl hexanedioate
CID 175560209
heptadecanoyl heptadecaneperoxoate
CID 53438513
henicosanoyl docosanoate
CID 175302110
hexatriacontanoyl heptatriacontanoate
CID 135353262
octadecanoyl octatriacontanoate
CID 141042185

Frequently Asked Questions

What is the IUPAC name of (1-octylcyclopropyl) octanoate?
The IUPAC name of (1-octylcyclopropyl) octanoate (CID 21488075) is (1-octylcyclopropyl) octanoate.
What is the SMILES notation for (1-octylcyclopropyl) octanoate?
The canonical SMILES for (1-octylcyclopropyl) octanoate is CCCCCCCCC1(OC(=O)CCCCCCC)CC1.
What is the InChIKey of (1-octylcyclopropyl) octanoate?
The InChIKey is VCRLWUKHIJUDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O2/c1-3-5-7-9-11-13-15-19(16-17-19)21-18(20)14-12-10-8-6-4-2/h3-17H2,1-2H3.
What are the key properties of (1-octylcyclopropyl) octanoate?
(1-octylcyclopropyl) octanoate has a molecular weight of 296.49 g/mol, XLogP of 6.17, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-octylcyclopropyl) octanoate is sourced from PubChem (CID 21488075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).