(2S,3S,4E)-2,3-dimethyl-4-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]butanoic acid

C16H24O2 — CID 10857831

IUPAC(2S,3S,4E)-2,3-dimethyl-4-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]butanoic acid
SMILESC=C(C)[C@@H]1CC=C(C)/C(=C/[C@H](C)[C@H](C)C(=O)O)C1
InChIInChI=1S/C16H24O2/c1-10(2)14-7-6-11(3)15(9-14)8-12(4)13(5)16(17)18/h6,8,12-14H,1,7,9H2,2-5H3,(H,17,18)/b15-8+/t12-,13-,14+/m0/s1
InChIKeyPKPQNRRITUKNPA-ALPGRGJNSA-N
MW248.37 g/mol
LogP4.20
Rot. Bonds4

About (2S,3S,4E)-2,3-dimethyl-4-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]butanoic acid

(2S,3S,4E)-2,3-dimethyl-4-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]butanoic acid (PubChem CID 10857831) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is (2S,3S,4E)-2,3-dimethyl-4-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]butanoic acid.

Molecular Properties

Compound Name(2S,3S,4E)-2,3-dimethyl-4-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]butanoic acid
PubChem CID10857831
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name(2S,3S,4E)-2,3-dimethyl-4-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]butanoic acid
SMILESC=C(C)[C@@H]1CC=C(C)/C(=C/[C@H](C)[C@H](C)C(=O)O)C1
InChIInChI=1S/C16H24O2/c1-10(2)14-7-6-11(3)15(9-14)8-12(4)13(5)16(17)18/h6,8,12-14H,1,7,9H2,2-5H3,(H,17,18)/b15-8+/t12-,13-,14+/m0/s1
InChIKeyPKPQNRRITUKNPA-ALPGRGJNSA-N
XLogP4.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4E)-2,3-dimethyl-4-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]butanoic acid?
The IUPAC name of (2S,3S,4E)-2,3-dimethyl-4-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]butanoic acid (CID 10857831) is (2S,3S,4E)-2,3-dimethyl-4-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]butanoic acid.
What is the SMILES notation for (2S,3S,4E)-2,3-dimethyl-4-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]butanoic acid?
The canonical SMILES for (2S,3S,4E)-2,3-dimethyl-4-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]butanoic acid is C=C(C)[C@@H]1CC=C(C)/C(=C/[C@H](C)[C@H](C)C(=O)O)C1.
What is the InChIKey of (2S,3S,4E)-2,3-dimethyl-4-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]butanoic acid?
The InChIKey is PKPQNRRITUKNPA-ALPGRGJNSA-N. The full InChI is InChI=1S/C16H24O2/c1-10(2)14-7-6-11(3)15(9-14)8-12(4)13(5)16(17)18/h6,8,12-14H,1,7,9H2,2-5H3,(H,17,18)/b15-8+/t12-,13-,14+/m0/s1.
What are the key properties of (2S,3S,4E)-2,3-dimethyl-4-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]butanoic acid?
(2S,3S,4E)-2,3-dimethyl-4-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]butanoic acid has a molecular weight of 248.37 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4E)-2,3-dimethyl-4-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]butanoic acid is sourced from PubChem (CID 10857831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).