ethyl 2-(1-hydroxy-3,7-dimethyloctyl)-3-methylcyclopropane-1-carboxylate

C17H32O3 — CID 134870935

IUPACethyl 2-(1-hydroxy-3,7-dimethyloctyl)-3-methylcyclopropane-1-carboxylate
SMILESCCOC(=O)C1C(C)C1C(O)CC(C)CCCC(C)C
InChIInChI=1S/C17H32O3/c1-6-20-17(19)16-13(5)15(16)14(18)10-12(4)9-7-8-11(2)3/h11-16,18H,6-10H2,1-5H3
InChIKeySHMHFAXEZMYSAZ-UHFFFAOYSA-N
MW284.44 g/mol
LogP3.64
Rot. Bonds9

About ethyl 2-(1-hydroxy-3,7-dimethyloctyl)-3-methylcyclopropane-1-carboxylate

ethyl 2-(1-hydroxy-3,7-dimethyloctyl)-3-methylcyclopropane-1-carboxylate (PubChem CID 134870935) has the molecular formula C17H32O3 and a molecular weight of 284.44 g/mol. Its IUPAC name is ethyl 2-(1-hydroxy-3,7-dimethyloctyl)-3-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1-hydroxy-3,7-dimethyloctyl)-3-methylcyclopropane-1-carboxylate
PubChem CID134870935
Molecular FormulaC17H32O3
Molecular Weight284.44 g/mol
Exact Mass284.24
IUPAC Nameethyl 2-(1-hydroxy-3,7-dimethyloctyl)-3-methylcyclopropane-1-carboxylate
SMILESCCOC(=O)C1C(C)C1C(O)CC(C)CCCC(C)C
InChIInChI=1S/C17H32O3/c1-6-20-17(19)16-13(5)15(16)14(18)10-12(4)9-7-8-11(2)3/h11-16,18H,6-10H2,1-5H3
InChIKeySHMHFAXEZMYSAZ-UHFFFAOYSA-N
XLogP3.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.44
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-hydroxy-3,7-dimethyloctyl)-3-methylcyclopropane-1-carboxylate?
The IUPAC name of ethyl 2-(1-hydroxy-3,7-dimethyloctyl)-3-methylcyclopropane-1-carboxylate (CID 134870935) is ethyl 2-(1-hydroxy-3,7-dimethyloctyl)-3-methylcyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 2-(1-hydroxy-3,7-dimethyloctyl)-3-methylcyclopropane-1-carboxylate?
The canonical SMILES for ethyl 2-(1-hydroxy-3,7-dimethyloctyl)-3-methylcyclopropane-1-carboxylate is CCOC(=O)C1C(C)C1C(O)CC(C)CCCC(C)C.
What is the InChIKey of ethyl 2-(1-hydroxy-3,7-dimethyloctyl)-3-methylcyclopropane-1-carboxylate?
The InChIKey is SHMHFAXEZMYSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O3/c1-6-20-17(19)16-13(5)15(16)14(18)10-12(4)9-7-8-11(2)3/h11-16,18H,6-10H2,1-5H3.
What are the key properties of ethyl 2-(1-hydroxy-3,7-dimethyloctyl)-3-methylcyclopropane-1-carboxylate?
ethyl 2-(1-hydroxy-3,7-dimethyloctyl)-3-methylcyclopropane-1-carboxylate has a molecular weight of 284.44 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-hydroxy-3,7-dimethyloctyl)-3-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 134870935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).