(3S)-3-[(1R)-4-methoxycarbonylcyclohex-3-en-1-yl]butanoic acid

C12H18O4 — CID 14216828

IUPAC(3S)-3-[(1R)-4-methoxycarbonylcyclohex-3-en-1-yl]butanoic acid
SMILESCOC(=O)C1=CC[C@H]([C@@H](C)CC(=O)O)CC1
InChIInChI=1S/C12H18O4/c1-8(7-11(13)14)9-3-5-10(6-4-9)12(15)16-2/h5,8-9H,3-4,6-7H2,1-2H3,(H,13,14)/t8-,9-/m0/s1
InChIKeyQCUJIZMKAYFLTF-IUCAKERBSA-N
MW226.27 g/mol
LogP2.00
Rot. Bonds4

About (3S)-3-[(1R)-4-methoxycarbonylcyclohex-3-en-1-yl]butanoic acid

(3S)-3-[(1R)-4-methoxycarbonylcyclohex-3-en-1-yl]butanoic acid (PubChem CID 14216828) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (3S)-3-[(1R)-4-methoxycarbonylcyclohex-3-en-1-yl]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[(1R)-4-methoxycarbonylcyclohex-3-en-1-yl]butanoic acid
PubChem CID14216828
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(3S)-3-[(1R)-4-methoxycarbonylcyclohex-3-en-1-yl]butanoic acid
SMILESCOC(=O)C1=CC[C@H]([C@@H](C)CC(=O)O)CC1
InChIInChI=1S/C12H18O4/c1-8(7-11(13)14)9-3-5-10(6-4-9)12(15)16-2/h5,8-9H,3-4,6-7H2,1-2H3,(H,13,14)/t8-,9-/m0/s1
InChIKeyQCUJIZMKAYFLTF-IUCAKERBSA-N
XLogP2.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1R)-4-methoxycarbonylcyclohex-3-en-1-yl]butanoic acid?
The IUPAC name of (3S)-3-[(1R)-4-methoxycarbonylcyclohex-3-en-1-yl]butanoic acid (CID 14216828) is (3S)-3-[(1R)-4-methoxycarbonylcyclohex-3-en-1-yl]butanoic acid.
What is the SMILES notation for (3S)-3-[(1R)-4-methoxycarbonylcyclohex-3-en-1-yl]butanoic acid?
The canonical SMILES for (3S)-3-[(1R)-4-methoxycarbonylcyclohex-3-en-1-yl]butanoic acid is COC(=O)C1=CC[C@H]([C@@H](C)CC(=O)O)CC1.
What is the InChIKey of (3S)-3-[(1R)-4-methoxycarbonylcyclohex-3-en-1-yl]butanoic acid?
The InChIKey is QCUJIZMKAYFLTF-IUCAKERBSA-N. The full InChI is InChI=1S/C12H18O4/c1-8(7-11(13)14)9-3-5-10(6-4-9)12(15)16-2/h5,8-9H,3-4,6-7H2,1-2H3,(H,13,14)/t8-,9-/m0/s1.
What are the key properties of (3S)-3-[(1R)-4-methoxycarbonylcyclohex-3-en-1-yl]butanoic acid?
(3S)-3-[(1R)-4-methoxycarbonylcyclohex-3-en-1-yl]butanoic acid has a molecular weight of 226.27 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1R)-4-methoxycarbonylcyclohex-3-en-1-yl]butanoic acid is sourced from PubChem (CID 14216828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).