4-methylpent-3-enyl (3S)-3-hydroxy-2,2,3-trimethylcyclopentane-1-carboxylate

C15H26O3 — CID 70482982

IUPAC4-methylpent-3-enyl (3S)-3-hydroxy-2,2,3-trimethylcyclopentane-1-carboxylate
SMILESCC(C)=CCCOC(=O)C1CC[C@](C)(O)C1(C)C
InChIInChI=1S/C15H26O3/c1-11(2)7-6-10-18-13(16)12-8-9-15(5,17)14(12,3)4/h7,12,17H,6,8-10H2,1-5H3/t12?,15-/m0/s1
InChIKeyVVZXSHGODPLNCZ-CVRLYYSRSA-N
MW254.37 g/mol
LogP3.07
Rot. Bonds4

About 4-methylpent-3-enyl (3S)-3-hydroxy-2,2,3-trimethylcyclopentane-1-carboxylate

4-methylpent-3-enyl (3S)-3-hydroxy-2,2,3-trimethylcyclopentane-1-carboxylate (PubChem CID 70482982) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is 4-methylpent-3-enyl (3S)-3-hydroxy-2,2,3-trimethylcyclopentane-1-carboxylate.

Molecular Properties

Compound Name4-methylpent-3-enyl (3S)-3-hydroxy-2,2,3-trimethylcyclopentane-1-carboxylate
PubChem CID70482982
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name4-methylpent-3-enyl (3S)-3-hydroxy-2,2,3-trimethylcyclopentane-1-carboxylate
SMILESCC(C)=CCCOC(=O)C1CC[C@](C)(O)C1(C)C
InChIInChI=1S/C15H26O3/c1-11(2)7-6-10-18-13(16)12-8-9-15(5,17)14(12,3)4/h7,12,17H,6,8-10H2,1-5H3/t12?,15-/m0/s1
InChIKeyVVZXSHGODPLNCZ-CVRLYYSRSA-N
XLogP3.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylpent-3-enyl (3S)-3-hydroxy-2,2,3-trimethylcyclopentane-1-carboxylate?
The IUPAC name of 4-methylpent-3-enyl (3S)-3-hydroxy-2,2,3-trimethylcyclopentane-1-carboxylate (CID 70482982) is 4-methylpent-3-enyl (3S)-3-hydroxy-2,2,3-trimethylcyclopentane-1-carboxylate.
What is the SMILES notation for 4-methylpent-3-enyl (3S)-3-hydroxy-2,2,3-trimethylcyclopentane-1-carboxylate?
The canonical SMILES for 4-methylpent-3-enyl (3S)-3-hydroxy-2,2,3-trimethylcyclopentane-1-carboxylate is CC(C)=CCCOC(=O)C1CC[C@](C)(O)C1(C)C.
What is the InChIKey of 4-methylpent-3-enyl (3S)-3-hydroxy-2,2,3-trimethylcyclopentane-1-carboxylate?
The InChIKey is VVZXSHGODPLNCZ-CVRLYYSRSA-N. The full InChI is InChI=1S/C15H26O3/c1-11(2)7-6-10-18-13(16)12-8-9-15(5,17)14(12,3)4/h7,12,17H,6,8-10H2,1-5H3/t12?,15-/m0/s1.
What are the key properties of 4-methylpent-3-enyl (3S)-3-hydroxy-2,2,3-trimethylcyclopentane-1-carboxylate?
4-methylpent-3-enyl (3S)-3-hydroxy-2,2,3-trimethylcyclopentane-1-carboxylate has a molecular weight of 254.37 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpent-3-enyl (3S)-3-hydroxy-2,2,3-trimethylcyclopentane-1-carboxylate is sourced from PubChem (CID 70482982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).