methyl (3S,4S)-4-methyl-3-pentyloxolane-3-carboxylate

C12H22O3 — CID 134836392

IUPACmethyl (3S,4S)-4-methyl-3-pentyloxolane-3-carboxylate
SMILESCCCCC[C@@]1(C(=O)OC)COC[C@H]1C
InChIInChI=1S/C12H22O3/c1-4-5-6-7-12(11(13)14-3)9-15-8-10(12)2/h10H,4-9H2,1-3H3/t10-,12-/m1/s1
InChIKeyKQERCRLTOOSOKU-ZYHUDNBSSA-N
MW214.30 g/mol
LogP2.39
Rot. Bonds5

About methyl (3S,4S)-4-methyl-3-pentyloxolane-3-carboxylate

methyl (3S,4S)-4-methyl-3-pentyloxolane-3-carboxylate (PubChem CID 134836392) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is methyl (3S,4S)-4-methyl-3-pentyloxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-4-methyl-3-pentyloxolane-3-carboxylate
PubChem CID134836392
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Namemethyl (3S,4S)-4-methyl-3-pentyloxolane-3-carboxylate
SMILESCCCCC[C@@]1(C(=O)OC)COC[C@H]1C
InChIInChI=1S/C12H22O3/c1-4-5-6-7-12(11(13)14-3)9-15-8-10(12)2/h10H,4-9H2,1-3H3/t10-,12-/m1/s1
InChIKeyKQERCRLTOOSOKU-ZYHUDNBSSA-N
XLogP2.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 559675
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(6S,9R)-6,9-dimethyl-2-oxaspiro[4.4]nonan-1-one
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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-4-methyl-3-pentyloxolane-3-carboxylate?
The IUPAC name of methyl (3S,4S)-4-methyl-3-pentyloxolane-3-carboxylate (CID 134836392) is methyl (3S,4S)-4-methyl-3-pentyloxolane-3-carboxylate.
What is the SMILES notation for methyl (3S,4S)-4-methyl-3-pentyloxolane-3-carboxylate?
The canonical SMILES for methyl (3S,4S)-4-methyl-3-pentyloxolane-3-carboxylate is CCCCC[C@@]1(C(=O)OC)COC[C@H]1C.
What is the InChIKey of methyl (3S,4S)-4-methyl-3-pentyloxolane-3-carboxylate?
The InChIKey is KQERCRLTOOSOKU-ZYHUDNBSSA-N. The full InChI is InChI=1S/C12H22O3/c1-4-5-6-7-12(11(13)14-3)9-15-8-10(12)2/h10H,4-9H2,1-3H3/t10-,12-/m1/s1.
What are the key properties of methyl (3S,4S)-4-methyl-3-pentyloxolane-3-carboxylate?
methyl (3S,4S)-4-methyl-3-pentyloxolane-3-carboxylate has a molecular weight of 214.30 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-4-methyl-3-pentyloxolane-3-carboxylate is sourced from PubChem (CID 134836392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).