methyl (4S,6S)-4-cyclopentyl-6-propan-2-yloxycyclohexene-1-carboxylate

C16H26O3 — CID 118018357

IUPACmethyl (4S,6S)-4-cyclopentyl-6-propan-2-yloxycyclohexene-1-carboxylate
SMILESCOC(=O)C1=CC[C@H](C2CCCC2)C[C@@H]1OC(C)C
InChIInChI=1S/C16H26O3/c1-11(2)19-15-10-13(12-6-4-5-7-12)8-9-14(15)16(17)18-3/h9,11-13,15H,4-8,10H2,1-3H3/t13-,15-/m0/s1
InChIKeyMMEXIBBNKYYXGL-ZFWWWQNUSA-N
MW266.38 g/mol
LogP3.48
Rot. Bonds4

About methyl (4S,6S)-4-cyclopentyl-6-propan-2-yloxycyclohexene-1-carboxylate

methyl (4S,6S)-4-cyclopentyl-6-propan-2-yloxycyclohexene-1-carboxylate (PubChem CID 118018357) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is methyl (4S,6S)-4-cyclopentyl-6-propan-2-yloxycyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (4S,6S)-4-cyclopentyl-6-propan-2-yloxycyclohexene-1-carboxylate
PubChem CID118018357
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Namemethyl (4S,6S)-4-cyclopentyl-6-propan-2-yloxycyclohexene-1-carboxylate
SMILESCOC(=O)C1=CC[C@H](C2CCCC2)C[C@@H]1OC(C)C
InChIInChI=1S/C16H26O3/c1-11(2)19-15-10-13(12-6-4-5-7-12)8-9-14(15)16(17)18-3/h9,11-13,15H,4-8,10H2,1-3H3/t13-,15-/m0/s1
InChIKeyMMEXIBBNKYYXGL-ZFWWWQNUSA-N
XLogP3.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (4S,6S)-4-cyclopentyl-6-propan-2-yloxycyclohexene-1-carboxylate?
The IUPAC name of methyl (4S,6S)-4-cyclopentyl-6-propan-2-yloxycyclohexene-1-carboxylate (CID 118018357) is methyl (4S,6S)-4-cyclopentyl-6-propan-2-yloxycyclohexene-1-carboxylate.
What is the SMILES notation for methyl (4S,6S)-4-cyclopentyl-6-propan-2-yloxycyclohexene-1-carboxylate?
The canonical SMILES for methyl (4S,6S)-4-cyclopentyl-6-propan-2-yloxycyclohexene-1-carboxylate is COC(=O)C1=CC[C@H](C2CCCC2)C[C@@H]1OC(C)C.
What is the InChIKey of methyl (4S,6S)-4-cyclopentyl-6-propan-2-yloxycyclohexene-1-carboxylate?
The InChIKey is MMEXIBBNKYYXGL-ZFWWWQNUSA-N. The full InChI is InChI=1S/C16H26O3/c1-11(2)19-15-10-13(12-6-4-5-7-12)8-9-14(15)16(17)18-3/h9,11-13,15H,4-8,10H2,1-3H3/t13-,15-/m0/s1.
What are the key properties of methyl (4S,6S)-4-cyclopentyl-6-propan-2-yloxycyclohexene-1-carboxylate?
methyl (4S,6S)-4-cyclopentyl-6-propan-2-yloxycyclohexene-1-carboxylate has a molecular weight of 266.38 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,6S)-4-cyclopentyl-6-propan-2-yloxycyclohexene-1-carboxylate is sourced from PubChem (CID 118018357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).