diethyl (1S,2S)-4-(2-methylprop-2-enyl)cyclohex-4-ene-1,2-dicarboxylate

C16H24O4 — CID 22212401

IUPACdiethyl (1S,2S)-4-(2-methylprop-2-enyl)cyclohex-4-ene-1,2-dicarboxylate
SMILESC=C(C)CC1=CC[C@H](C(=O)OCC)[C@@H](C(=O)OCC)C1
InChIInChI=1S/C16H24O4/c1-5-19-15(17)13-8-7-12(9-11(3)4)10-14(13)16(18)20-6-2/h7,13-14H,3,5-6,8-10H2,1-2,4H3/t13-,14-/m0/s1
InChIKeyQNLNNPKVFCVAKF-KBPBESRZSA-N
MW280.36 g/mol
LogP3.03
Rot. Bonds6

About diethyl (1S,2S)-4-(2-methylprop-2-enyl)cyclohex-4-ene-1,2-dicarboxylate

diethyl (1S,2S)-4-(2-methylprop-2-enyl)cyclohex-4-ene-1,2-dicarboxylate (PubChem CID 22212401) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is diethyl (1S,2S)-4-(2-methylprop-2-enyl)cyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (1S,2S)-4-(2-methylprop-2-enyl)cyclohex-4-ene-1,2-dicarboxylate
PubChem CID22212401
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namediethyl (1S,2S)-4-(2-methylprop-2-enyl)cyclohex-4-ene-1,2-dicarboxylate
SMILESC=C(C)CC1=CC[C@H](C(=O)OCC)[C@@H](C(=O)OCC)C1
InChIInChI=1S/C16H24O4/c1-5-19-15(17)13-8-7-12(9-11(3)4)10-14(13)16(18)20-6-2/h7,13-14H,3,5-6,8-10H2,1-2,4H3/t13-,14-/m0/s1
InChIKeyQNLNNPKVFCVAKF-KBPBESRZSA-N
XLogP3.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl (1S,2S)-4-methylcyclohex-4-ene-1,2-dicarboxylate
CID 22215188
diethyl 4-methylcyclohex-4-ene-1,2-dicarboxylate
CID 564350
trans-diethyl (1S,2S)-4-propan-2-ylidenecyclopentane-1,2-dicarboxylate
CID 22215804
cis-diethyl (1S,2R)-4-oxocyclopentane-1,2-dicarboxylate
CID 26967535
diethyl (1R,2R)-4-[3,5-bis(trifluoromethyl)phenyl]cyclohex-4-ene-1,2-dicarboxylate
CID 162539816
ethyl (5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-ene-1-carboxylate
CID 102015354
diethyl 3,4-dimethylcyclohex-4-ene-1,2-dicarboxylate
CID 66938526
(1R,6R)-6-ethoxycarbonyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 36691021
diheptyl 4-methylcyclohex-4-ene-1,2-dicarboxylate
CID 66938185
diethyl (3S,4S)-6-oxopiperidine-3,4-dicarboxylate
CID 101129718
diethyl (3R,4R)-6-oxopiperidine-3,4-dicarboxylate
CID 14201946
diethyl 4-[(E)-6,7,7-trimethyloct-5-en-2-yl]cyclohex-4-ene-1,2-dicarboxylate
CID 139365035

Frequently Asked Questions

What is the IUPAC name of diethyl (1S,2S)-4-(2-methylprop-2-enyl)cyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of diethyl (1S,2S)-4-(2-methylprop-2-enyl)cyclohex-4-ene-1,2-dicarboxylate (CID 22212401) is diethyl (1S,2S)-4-(2-methylprop-2-enyl)cyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for diethyl (1S,2S)-4-(2-methylprop-2-enyl)cyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for diethyl (1S,2S)-4-(2-methylprop-2-enyl)cyclohex-4-ene-1,2-dicarboxylate is C=C(C)CC1=CC[C@H](C(=O)OCC)[C@@H](C(=O)OCC)C1.
What is the InChIKey of diethyl (1S,2S)-4-(2-methylprop-2-enyl)cyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is QNLNNPKVFCVAKF-KBPBESRZSA-N. The full InChI is InChI=1S/C16H24O4/c1-5-19-15(17)13-8-7-12(9-11(3)4)10-14(13)16(18)20-6-2/h7,13-14H,3,5-6,8-10H2,1-2,4H3/t13-,14-/m0/s1.
What are the key properties of diethyl (1S,2S)-4-(2-methylprop-2-enyl)cyclohex-4-ene-1,2-dicarboxylate?
diethyl (1S,2S)-4-(2-methylprop-2-enyl)cyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 280.36 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1S,2S)-4-(2-methylprop-2-enyl)cyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 22212401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).