propan-2-yl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate

C27H50O4 — CID 18594683

IUPACpropan-2-yl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate
SMILESCCCCCC(CC[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)OC(C)C)OC(C)(C)C
InChIInChI=1S/C27H50O4/c1-7-8-11-14-23(31-27(4,5)6)19-17-22-18-20-25(28)24(22)15-12-9-10-13-16-26(29)30-21(2)3/h21-24H,7-20H2,1-6H3/t22-,23?,24+/m0/s1
InChIKeyYLZJEBXACXPTPV-LIDAZEJRSA-N
MW438.69 g/mol
LogP7.42
Rot. Bonds16

About propan-2-yl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate

propan-2-yl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate (PubChem CID 18594683) has the molecular formula C27H50O4 and a molecular weight of 438.69 g/mol. Its IUPAC name is propan-2-yl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Namepropan-2-yl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate
PubChem CID18594683
Molecular FormulaC27H50O4
Molecular Weight438.69 g/mol
Exact Mass438.37
IUPAC Namepropan-2-yl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate
SMILESCCCCCC(CC[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)OC(C)C)OC(C)(C)C
InChIInChI=1S/C27H50O4/c1-7-8-11-14-23(31-27(4,5)6)19-17-22-18-20-25(28)24(22)15-12-9-10-13-16-26(29)30-21(2)3/h21-24H,7-20H2,1-6H3/t22-,23?,24+/m0/s1
InChIKeyYLZJEBXACXPTPV-LIDAZEJRSA-N
XLogP7.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.69
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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i-Propyl 12-methyltetradecanoate
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Deprostil
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Prostan-1-oic acid, 15-hydroxy-9-oxo-, (15S)-
CID 3082469
1-Ethyl-2-methylpropyl 3,13-dimethylpentadecanoate
CID 74936124
7-[(1R)-2-[(3S)-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoic acid
CID 10042902
Ethyl 2-(2-cyclopentylethyl)decanoate
CID 156017901
2-Hexyldecyl 12-octadecanoyloxyoctadecanoate
CID 21119042
Octadecanoic acid, 12-[(1-oxooctadecyl)oxy]-, 2-octyldecyl ester
CID 21119043
1-Methylpropyl-tridecanolide
CID 56936050

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate?
The IUPAC name of propan-2-yl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate (CID 18594683) is propan-2-yl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate.
What is the SMILES notation for propan-2-yl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate?
The canonical SMILES for propan-2-yl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate is CCCCCC(CC[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)OC(C)C)OC(C)(C)C.
What is the InChIKey of propan-2-yl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate?
The InChIKey is YLZJEBXACXPTPV-LIDAZEJRSA-N. The full InChI is InChI=1S/C27H50O4/c1-7-8-11-14-23(31-27(4,5)6)19-17-22-18-20-25(28)24(22)15-12-9-10-13-16-26(29)30-21(2)3/h21-24H,7-20H2,1-6H3/t22-,23?,24+/m0/s1.
What are the key properties of propan-2-yl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate?
propan-2-yl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate has a molecular weight of 438.69 g/mol, XLogP of 7.42, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 18594683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).