methyl 7-[2-hexyl-2-(hydroxymethyl)cyclopentyl]heptanoate

C20H38O3 — CID 70384554

IUPACmethyl 7-[2-hexyl-2-(hydroxymethyl)cyclopentyl]heptanoate
SMILESCCCCCCC1(CO)CCCC1CCCCCCC(=O)OC
InChIInChI=1S/C20H38O3/c1-3-4-5-10-15-20(17-21)16-11-13-18(20)12-8-6-7-9-14-19(22)23-2/h18,21H,3-17H2,1-2H3
InChIKeyMJYKKDRXQKSIJT-UHFFFAOYSA-N
MW326.52 g/mol
LogP5.25
Rot. Bonds13

About methyl 7-[2-hexyl-2-(hydroxymethyl)cyclopentyl]heptanoate

methyl 7-[2-hexyl-2-(hydroxymethyl)cyclopentyl]heptanoate (PubChem CID 70384554) has the molecular formula C20H38O3 and a molecular weight of 326.52 g/mol. Its IUPAC name is methyl 7-[2-hexyl-2-(hydroxymethyl)cyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[2-hexyl-2-(hydroxymethyl)cyclopentyl]heptanoate
PubChem CID70384554
Molecular FormulaC20H38O3
Molecular Weight326.52 g/mol
Exact Mass326.28
IUPAC Namemethyl 7-[2-hexyl-2-(hydroxymethyl)cyclopentyl]heptanoate
SMILESCCCCCCC1(CO)CCCC1CCCCCCC(=O)OC
InChIInChI=1S/C20H38O3/c1-3-4-5-10-15-20(17-21)16-11-13-18(20)12-8-6-7-9-14-19(22)23-2/h18,21H,3-17H2,1-2H3
InChIKeyMJYKKDRXQKSIJT-UHFFFAOYSA-N
XLogP5.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.52
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 8-(1-heptylcyclohexyl)octanoate
CID 118260042
methyl 9-[(1R,2R)-2-butylcyclopentyl]nonanoate
CID 14389759
methyl 9-[(1S,2S)-2-butylcyclopentyl]nonanoate
CID 101259180
4-O-(3,3-diethyl-2-tetradecylcyclohexyl) 1-O-methyl butanedioate
CID 161127973
methyl heptadecanoate
CID 15609
methyl tetradecanoate
CID 89052795
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
1,2-dihexylcyclohexane-1-carboxylic acid
CID 18962215
methyl 5-(2-undecylcyclopropyl)pentanoate
CID 534438
[2-butyl-1-(hydroxymethyl)cyclohexyl]methanol
CID 18784276
methyl 7-[(1R,2S,6S)-2-amino-6-hexylcyclohexyl]heptanoate
CID 57160664

Frequently Asked Questions

What is the IUPAC name of methyl 7-[2-hexyl-2-(hydroxymethyl)cyclopentyl]heptanoate?
The IUPAC name of methyl 7-[2-hexyl-2-(hydroxymethyl)cyclopentyl]heptanoate (CID 70384554) is methyl 7-[2-hexyl-2-(hydroxymethyl)cyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[2-hexyl-2-(hydroxymethyl)cyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[2-hexyl-2-(hydroxymethyl)cyclopentyl]heptanoate is CCCCCCC1(CO)CCCC1CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[2-hexyl-2-(hydroxymethyl)cyclopentyl]heptanoate?
The InChIKey is MJYKKDRXQKSIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O3/c1-3-4-5-10-15-20(17-21)16-11-13-18(20)12-8-6-7-9-14-19(22)23-2/h18,21H,3-17H2,1-2H3.
What are the key properties of methyl 7-[2-hexyl-2-(hydroxymethyl)cyclopentyl]heptanoate?
methyl 7-[2-hexyl-2-(hydroxymethyl)cyclopentyl]heptanoate has a molecular weight of 326.52 g/mol, XLogP of 5.25, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[2-hexyl-2-(hydroxymethyl)cyclopentyl]heptanoate is sourced from PubChem (CID 70384554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).