[1-[9-(1-ethylcyclopropyl)-5-hydroxynonyl]cyclopropyl]methyl formate

C19H34O3 — CID 87199410

IUPAC[1-[9-(1-ethylcyclopropyl)-5-hydroxynonyl]cyclopropyl]methyl formate
SMILESCCC1(CCCCC(O)CCCCC2(COC=O)CC2)CC1
InChIInChI=1S/C19H34O3/c1-2-18(11-12-18)9-5-3-7-17(21)8-4-6-10-19(13-14-19)15-22-16-20/h16-17,21H,2-15H2,1H3
InChIKeyCMLRORUDDPVEAY-UHFFFAOYSA-N
MW310.48 g/mol
LogP4.61
Rot. Bonds14

About [1-[9-(1-ethylcyclopropyl)-5-hydroxynonyl]cyclopropyl]methyl formate

[1-[9-(1-ethylcyclopropyl)-5-hydroxynonyl]cyclopropyl]methyl formate (PubChem CID 87199410) has the molecular formula C19H34O3 and a molecular weight of 310.48 g/mol. Its IUPAC name is [1-[9-(1-ethylcyclopropyl)-5-hydroxynonyl]cyclopropyl]methyl formate.

Molecular Properties

Compound Name[1-[9-(1-ethylcyclopropyl)-5-hydroxynonyl]cyclopropyl]methyl formate
PubChem CID87199410
Molecular FormulaC19H34O3
Molecular Weight310.48 g/mol
Exact Mass310.25
IUPAC Name[1-[9-(1-ethylcyclopropyl)-5-hydroxynonyl]cyclopropyl]methyl formate
SMILESCCC1(CCCCC(O)CCCCC2(COC=O)CC2)CC1
InChIInChI=1S/C19H34O3/c1-2-18(11-12-18)9-5-3-7-17(21)8-4-6-10-19(13-14-19)15-22-16-20/h16-17,21H,2-15H2,1H3
InChIKeyCMLRORUDDPVEAY-UHFFFAOYSA-N
XLogP4.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.48
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[9-(1-ethylcyclopropyl)-5-hydroxynonyl]cyclopropyl]methyl formate?
The IUPAC name of [1-[9-(1-ethylcyclopropyl)-5-hydroxynonyl]cyclopropyl]methyl formate (CID 87199410) is [1-[9-(1-ethylcyclopropyl)-5-hydroxynonyl]cyclopropyl]methyl formate.
What is the SMILES notation for [1-[9-(1-ethylcyclopropyl)-5-hydroxynonyl]cyclopropyl]methyl formate?
The canonical SMILES for [1-[9-(1-ethylcyclopropyl)-5-hydroxynonyl]cyclopropyl]methyl formate is CCC1(CCCCC(O)CCCCC2(COC=O)CC2)CC1.
What is the InChIKey of [1-[9-(1-ethylcyclopropyl)-5-hydroxynonyl]cyclopropyl]methyl formate?
The InChIKey is CMLRORUDDPVEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O3/c1-2-18(11-12-18)9-5-3-7-17(21)8-4-6-10-19(13-14-19)15-22-16-20/h16-17,21H,2-15H2,1H3.
What are the key properties of [1-[9-(1-ethylcyclopropyl)-5-hydroxynonyl]cyclopropyl]methyl formate?
[1-[9-(1-ethylcyclopropyl)-5-hydroxynonyl]cyclopropyl]methyl formate has a molecular weight of 310.48 g/mol, XLogP of 4.61, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[9-(1-ethylcyclopropyl)-5-hydroxynonyl]cyclopropyl]methyl formate is sourced from PubChem (CID 87199410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).