trans-(1S,2S)-1,2-bis(prop-2-enyl)cyclohexane-1,2-dicarboxylic acid

C14H20O4 — CID 66735401

IUPACtrans-(1S,2S)-1,2-bis(prop-2-enyl)cyclohexane-1,2-dicarboxylic acid
SMILESC=CC[C@@]1(C(=O)O)CCCC[C@@]1(CC=C)C(=O)O
InChIInChI=1S/C14H20O4/c1-3-7-13(11(15)16)9-5-6-10-14(13,8-4-2)12(17)18/h3-4H,1-2,5-10H2,(H,15,16)(H,17,18)/t13-,14-/m0/s1
InChIKeyWABVBCWVHCTXKG-KBPBESRZSA-N
MW252.31 g/mol
LogP2.85
Rot. Bonds6

About trans-(1S,2S)-1,2-bis(prop-2-enyl)cyclohexane-1,2-dicarboxylic acid

trans-(1S,2S)-1,2-bis(prop-2-enyl)cyclohexane-1,2-dicarboxylic acid (PubChem CID 66735401) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is trans-(1S,2S)-1,2-bis(prop-2-enyl)cyclohexane-1,2-dicarboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-1,2-bis(prop-2-enyl)cyclohexane-1,2-dicarboxylic acid
PubChem CID66735401
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Nametrans-(1S,2S)-1,2-bis(prop-2-enyl)cyclohexane-1,2-dicarboxylic acid
SMILESC=CC[C@@]1(C(=O)O)CCCC[C@@]1(CC=C)C(=O)O
InChIInChI=1S/C14H20O4/c1-3-7-13(11(15)16)9-5-6-10-14(13,8-4-2)12(17)18/h3-4H,1-2,5-10H2,(H,15,16)(H,17,18)/t13-,14-/m0/s1
InChIKeyWABVBCWVHCTXKG-KBPBESRZSA-N
XLogP2.85
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 trans-(1S,2S)-1,2-bis(prop-2-enyl)cyclohexane-1,2-dicarboxylic acid?
The IUPAC name of trans-(1S,2S)-1,2-bis(prop-2-enyl)cyclohexane-1,2-dicarboxylic acid (CID 66735401) is trans-(1S,2S)-1,2-bis(prop-2-enyl)cyclohexane-1,2-dicarboxylic acid.
What is the SMILES notation for trans-(1S,2S)-1,2-bis(prop-2-enyl)cyclohexane-1,2-dicarboxylic acid?
The canonical SMILES for trans-(1S,2S)-1,2-bis(prop-2-enyl)cyclohexane-1,2-dicarboxylic acid is C=CC[C@@]1(C(=O)O)CCCC[C@@]1(CC=C)C(=O)O.
What is the InChIKey of trans-(1S,2S)-1,2-bis(prop-2-enyl)cyclohexane-1,2-dicarboxylic acid?
The InChIKey is WABVBCWVHCTXKG-KBPBESRZSA-N. The full InChI is InChI=1S/C14H20O4/c1-3-7-13(11(15)16)9-5-6-10-14(13,8-4-2)12(17)18/h3-4H,1-2,5-10H2,(H,15,16)(H,17,18)/t13-,14-/m0/s1.
What are the key properties of trans-(1S,2S)-1,2-bis(prop-2-enyl)cyclohexane-1,2-dicarboxylic acid?
trans-(1S,2S)-1,2-bis(prop-2-enyl)cyclohexane-1,2-dicarboxylic acid has a molecular weight of 252.31 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-1,2-bis(prop-2-enyl)cyclohexane-1,2-dicarboxylic acid is sourced from PubChem (CID 66735401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).