ethane;4-hydroxybutyl (3R)-2,2,3-trimethyl-3-propanoylcyclopentane-1-carboxylate

C18H34O4 — CID 154684442

IUPACethane;4-hydroxybutyl (3R)-2,2,3-trimethyl-3-propanoylcyclopentane-1-carboxylate
SMILESCC.CCC(=O)[C@]1(C)CCC(C(=O)OCCCCO)C1(C)C
InChIInChI=1S/C16H28O4.C2H6/c1-5-13(18)16(4)9-8-12(15(16,2)3)14(19)20-11-7-6-10-17;1-2/h12,17H,5-11H2,1-4H3;1-2H3/t12?,16-;/m0./s1
InChIKeyLINLGQAXSWIASA-LDYGMWQQSA-N
MW314.47 g/mol
LogP3.75
Rot. Bonds7

About ethane;4-hydroxybutyl (3R)-2,2,3-trimethyl-3-propanoylcyclopentane-1-carboxylate

ethane;4-hydroxybutyl (3R)-2,2,3-trimethyl-3-propanoylcyclopentane-1-carboxylate (PubChem CID 154684442) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is ethane;4-hydroxybutyl (3R)-2,2,3-trimethyl-3-propanoylcyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethane;4-hydroxybutyl (3R)-2,2,3-trimethyl-3-propanoylcyclopentane-1-carboxylate
PubChem CID154684442
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Nameethane;4-hydroxybutyl (3R)-2,2,3-trimethyl-3-propanoylcyclopentane-1-carboxylate
SMILESCC.CCC(=O)[C@]1(C)CCC(C(=O)OCCCCO)C1(C)C
InChIInChI=1S/C16H28O4.C2H6/c1-5-13(18)16(4)9-8-12(15(16,2)3)14(19)20-11-7-6-10-17;1-2/h12,17H,5-11H2,1-4H3;1-2H3/t12?,16-;/m0./s1
InChIKeyLINLGQAXSWIASA-LDYGMWQQSA-N
XLogP3.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trans-(1R,3S)-3-[3-[(1S,3R)-3-carboxy-2,2,3-trimethylcyclopentanecarbonyl]oxypropoxycarbonyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 100933944
(4-hydroxyoxolan-3-yl) 2,2,3-trimethyl-3-propanoylcyclopentane-1-carboxylate
CID 154684447
triethyl-[2-[(1R,3S)-1,2,2-trimethyl-3-[2-(triethylazaniumyl)ethoxycarbonyl]cyclopentanecarbonyl]oxyethyl]azanium dibromide
CID 135121827
cis-3-O-ethyl 1-O-phenyl (1R,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate
CID 7054072
trans-bis(2-ethylhexyl) (1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate
CID 175056802
butyl 2,2-dimethylcyclopropane-1-carboxylate
CID 12505854
cis-dimethyl (1S,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate
CID 6542164
1,2,2-trimethylcyclopentane-1,3-dicarboperoxoic acid
CID 13092881
9-hydroxynonyl propanoate
CID 90020173
dioctyl 1-methylcyclohexane-1,2-dicarboxylate
CID 20552029
didocosyl 6-oxabicyclo[3.1.1]heptane-1,2-dicarboxylate
CID 101310607
4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate
CID 66984073

Frequently Asked Questions

What is the IUPAC name of ethane;4-hydroxybutyl (3R)-2,2,3-trimethyl-3-propanoylcyclopentane-1-carboxylate?
The IUPAC name of ethane;4-hydroxybutyl (3R)-2,2,3-trimethyl-3-propanoylcyclopentane-1-carboxylate (CID 154684442) is ethane;4-hydroxybutyl (3R)-2,2,3-trimethyl-3-propanoylcyclopentane-1-carboxylate.
What is the SMILES notation for ethane;4-hydroxybutyl (3R)-2,2,3-trimethyl-3-propanoylcyclopentane-1-carboxylate?
The canonical SMILES for ethane;4-hydroxybutyl (3R)-2,2,3-trimethyl-3-propanoylcyclopentane-1-carboxylate is CC.CCC(=O)[C@]1(C)CCC(C(=O)OCCCCO)C1(C)C.
What is the InChIKey of ethane;4-hydroxybutyl (3R)-2,2,3-trimethyl-3-propanoylcyclopentane-1-carboxylate?
The InChIKey is LINLGQAXSWIASA-LDYGMWQQSA-N. The full InChI is InChI=1S/C16H28O4.C2H6/c1-5-13(18)16(4)9-8-12(15(16,2)3)14(19)20-11-7-6-10-17;1-2/h12,17H,5-11H2,1-4H3;1-2H3/t12?,16-;/m0./s1.
What are the key properties of ethane;4-hydroxybutyl (3R)-2,2,3-trimethyl-3-propanoylcyclopentane-1-carboxylate?
ethane;4-hydroxybutyl (3R)-2,2,3-trimethyl-3-propanoylcyclopentane-1-carboxylate has a molecular weight of 314.47 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-hydroxybutyl (3R)-2,2,3-trimethyl-3-propanoylcyclopentane-1-carboxylate is sourced from PubChem (CID 154684442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).