methyl 2-[1-[9-(cyclopropen-1-yl)-5-hydroxynonyl]cyclopropyl]acetate

C18H30O3 — CID 71262006

IUPACmethyl 2-[1-[9-(cyclopropen-1-yl)-5-hydroxynonyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CCCCC(O)CCCCC2=CC2)CC1
InChIInChI=1S/C18H30O3/c1-21-17(20)14-18(12-13-18)11-5-4-8-16(19)7-3-2-6-15-9-10-15/h9,16,19H,2-8,10-14H2,1H3
InChIKeyVNHQZQHCAMPFLL-UHFFFAOYSA-N
MW294.44 g/mol
LogP4.14
Rot. Bonds12

About methyl 2-[1-[9-(cyclopropen-1-yl)-5-hydroxynonyl]cyclopropyl]acetate

methyl 2-[1-[9-(cyclopropen-1-yl)-5-hydroxynonyl]cyclopropyl]acetate (PubChem CID 71262006) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is methyl 2-[1-[9-(cyclopropen-1-yl)-5-hydroxynonyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[9-(cyclopropen-1-yl)-5-hydroxynonyl]cyclopropyl]acetate
PubChem CID71262006
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Namemethyl 2-[1-[9-(cyclopropen-1-yl)-5-hydroxynonyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CCCCC(O)CCCCC2=CC2)CC1
InChIInChI=1S/C18H30O3/c1-21-17(20)14-18(12-13-18)11-5-4-8-16(19)7-3-2-6-15-9-10-15/h9,16,19H,2-8,10-14H2,1H3
InChIKeyVNHQZQHCAMPFLL-UHFFFAOYSA-N
XLogP4.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[9-(cyclopropen-1-yl)-5-hydroxynonyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[9-(cyclopropen-1-yl)-5-hydroxynonyl]cyclopropyl]acetate (CID 71262006) is methyl 2-[1-[9-(cyclopropen-1-yl)-5-hydroxynonyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[9-(cyclopropen-1-yl)-5-hydroxynonyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[9-(cyclopropen-1-yl)-5-hydroxynonyl]cyclopropyl]acetate is COC(=O)CC1(CCCCC(O)CCCCC2=CC2)CC1.
What is the InChIKey of methyl 2-[1-[9-(cyclopropen-1-yl)-5-hydroxynonyl]cyclopropyl]acetate?
The InChIKey is VNHQZQHCAMPFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3/c1-21-17(20)14-18(12-13-18)11-5-4-8-16(19)7-3-2-6-15-9-10-15/h9,16,19H,2-8,10-14H2,1H3.
What are the key properties of methyl 2-[1-[9-(cyclopropen-1-yl)-5-hydroxynonyl]cyclopropyl]acetate?
methyl 2-[1-[9-(cyclopropen-1-yl)-5-hydroxynonyl]cyclopropyl]acetate has a molecular weight of 294.44 g/mol, XLogP of 4.14, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[9-(cyclopropen-1-yl)-5-hydroxynonyl]cyclopropyl]acetate is sourced from PubChem (CID 71262006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).