(2R)-2-[(3R,6S)-6-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-6-methyldioxan-3-yl]propanoic acid

C19H32O4 — CID 71719105

IUPAC(2R)-2-[(3R,6S)-6-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-6-methyldioxan-3-yl]propanoic acid
SMILESC=C1CCCC(C)(C)C1CC[C@@]1(C)CC[C@H]([C@@H](C)C(=O)O)OO1
InChIInChI=1S/C19H32O4/c1-13-7-6-10-18(3,4)15(13)8-11-19(5)12-9-16(22-23-19)14(2)17(20)21/h14-16H,1,6-12H2,2-5H3,(H,20,21)/t14-,15?,16-,19+/m1/s1
InChIKeyZZFAIQNFWFDKQO-ZKADTVLWSA-N
MW324.46 g/mol
LogP4.74
Rot. Bonds5

About (2R)-2-[(3R,6S)-6-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-6-methyldioxan-3-yl]propanoic acid

(2R)-2-[(3R,6S)-6-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-6-methyldioxan-3-yl]propanoic acid (PubChem CID 71719105) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is (2R)-2-[(3R,6S)-6-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-6-methyldioxan-3-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3R,6S)-6-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-6-methyldioxan-3-yl]propanoic acid
PubChem CID71719105
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name(2R)-2-[(3R,6S)-6-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-6-methyldioxan-3-yl]propanoic acid
SMILESC=C1CCCC(C)(C)C1CC[C@@]1(C)CC[C@H]([C@@H](C)C(=O)O)OO1
InChIInChI=1S/C19H32O4/c1-13-7-6-10-18(3,4)15(13)8-11-19(5)12-9-16(22-23-19)14(2)17(20)21/h14-16H,1,6-12H2,2-5H3,(H,20,21)/t14-,15?,16-,19+/m1/s1
InChIKeyZZFAIQNFWFDKQO-ZKADTVLWSA-N
XLogP4.74
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3R,6S)-6-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-6-methyldioxan-3-yl]propanoic acid?
The IUPAC name of (2R)-2-[(3R,6S)-6-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-6-methyldioxan-3-yl]propanoic acid (CID 71719105) is (2R)-2-[(3R,6S)-6-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-6-methyldioxan-3-yl]propanoic acid.
What is the SMILES notation for (2R)-2-[(3R,6S)-6-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-6-methyldioxan-3-yl]propanoic acid?
The canonical SMILES for (2R)-2-[(3R,6S)-6-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-6-methyldioxan-3-yl]propanoic acid is C=C1CCCC(C)(C)C1CC[C@@]1(C)CC[C@H]([C@@H](C)C(=O)O)OO1.
What is the InChIKey of (2R)-2-[(3R,6S)-6-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-6-methyldioxan-3-yl]propanoic acid?
The InChIKey is ZZFAIQNFWFDKQO-ZKADTVLWSA-N. The full InChI is InChI=1S/C19H32O4/c1-13-7-6-10-18(3,4)15(13)8-11-19(5)12-9-16(22-23-19)14(2)17(20)21/h14-16H,1,6-12H2,2-5H3,(H,20,21)/t14-,15?,16-,19+/m1/s1.
What are the key properties of (2R)-2-[(3R,6S)-6-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-6-methyldioxan-3-yl]propanoic acid?
(2R)-2-[(3R,6S)-6-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-6-methyldioxan-3-yl]propanoic acid has a molecular weight of 324.46 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3R,6S)-6-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-6-methyldioxan-3-yl]propanoic acid is sourced from PubChem (CID 71719105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).