hexyl 3-(1H-inden-1-yl)propanoate

C18H24O2 — CID 132546238

IUPAChexyl 3-(1H-inden-1-yl)propanoate
SMILESCCCCCCOC(=O)CCC1C=Cc2ccccc21
InChIInChI=1S/C18H24O2/c1-2-3-4-7-14-20-18(19)13-12-16-11-10-15-8-5-6-9-17(15)16/h5-6,8-11,16H,2-4,7,12-14H2,1H3
InChIKeySGQWJPSQQBROAO-UHFFFAOYSA-N
MW272.39 g/mol
LogP4.70
Rot. Bonds8

About hexyl 3-(1H-inden-1-yl)propanoate

hexyl 3-(1H-inden-1-yl)propanoate (PubChem CID 132546238) has the molecular formula C18H24O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is hexyl 3-(1H-inden-1-yl)propanoate.

Molecular Properties

Compound Namehexyl 3-(1H-inden-1-yl)propanoate
PubChem CID132546238
Molecular FormulaC18H24O2
Molecular Weight272.39 g/mol
Exact Mass272.18
IUPAC Namehexyl 3-(1H-inden-1-yl)propanoate
SMILESCCCCCCOC(=O)CCC1C=Cc2ccccc21
InChIInChI=1S/C18H24O2/c1-2-3-4-7-14-20-18(19)13-12-16-11-10-15-8-5-6-9-17(15)16/h5-6,8-11,16H,2-4,7,12-14H2,1H3
InChIKeySGQWJPSQQBROAO-UHFFFAOYSA-N
XLogP4.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 54.70
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

1H-inden-1-yl hexanoate
CID 19688742
dihexadecyl butanedioate
CID 3572854
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
hexyl 4-oxo-4-phenylbutanoate
CID 12510433
4-O-benzyl 1-O-octyl butanedioate
CID 528266
dodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate;toluene
CID 175484782
1-[2-(1H-inden-1-yl)ethyl]-1H-indene;propane;zirconium
CID 162275229
decyl 5-phenylpentanoate
CID 91723581
1-O-nonyl 5-O-(2-phenylethyl) pentanedioate
CID 91703318
1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196
5-phenylpentyl octanoate
CID 102283660

Frequently Asked Questions

What is the IUPAC name of hexyl 3-(1H-inden-1-yl)propanoate?
The IUPAC name of hexyl 3-(1H-inden-1-yl)propanoate (CID 132546238) is hexyl 3-(1H-inden-1-yl)propanoate.
What is the SMILES notation for hexyl 3-(1H-inden-1-yl)propanoate?
The canonical SMILES for hexyl 3-(1H-inden-1-yl)propanoate is CCCCCCOC(=O)CCC1C=Cc2ccccc21.
What is the InChIKey of hexyl 3-(1H-inden-1-yl)propanoate?
The InChIKey is SGQWJPSQQBROAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O2/c1-2-3-4-7-14-20-18(19)13-12-16-11-10-15-8-5-6-9-17(15)16/h5-6,8-11,16H,2-4,7,12-14H2,1H3.
What are the key properties of hexyl 3-(1H-inden-1-yl)propanoate?
hexyl 3-(1H-inden-1-yl)propanoate has a molecular weight of 272.39 g/mol, XLogP of 4.70, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 3-(1H-inden-1-yl)propanoate is sourced from PubChem (CID 132546238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).