dipropan-2-yl (1R,2S)-cyclohex-4-ene-1,2-dicarboxylate

C14H22O4 — CID 135076084

IUPACdipropan-2-yl (1R,2S)-cyclohex-4-ene-1,2-dicarboxylate
SMILESCC(C)OC(=O)[C@H]1CC=CC[C@H]1C(=O)OC(C)C
InChIInChI=1S/C14H22O4/c1-9(2)17-13(15)11-7-5-6-8-12(11)14(16)18-10(3)4/h5-6,9-12H,7-8H2,1-4H3/t11-,12+
InChIKeyHYVFXKUAIQVWFZ-TXEJJXNPSA-N
MW254.33 g/mol
LogP2.47
Rot. Bonds4

About dipropan-2-yl (1R,2S)-cyclohex-4-ene-1,2-dicarboxylate

dipropan-2-yl (1R,2S)-cyclohex-4-ene-1,2-dicarboxylate (PubChem CID 135076084) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is dipropan-2-yl (1R,2S)-cyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl (1R,2S)-cyclohex-4-ene-1,2-dicarboxylate
PubChem CID135076084
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namedipropan-2-yl (1R,2S)-cyclohex-4-ene-1,2-dicarboxylate
SMILESCC(C)OC(=O)[C@H]1CC=CC[C@H]1C(=O)OC(C)C
InChIInChI=1S/C14H22O4/c1-9(2)17-13(15)11-7-5-6-8-12(11)14(16)18-10(3)4/h5-6,9-12H,7-8H2,1-4H3/t11-,12+
InChIKeyHYVFXKUAIQVWFZ-TXEJJXNPSA-N
XLogP2.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.47
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

propan-2-yl (1R,6S)-6-[(4-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 727108
propan-2-yl 6-[(4-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 4020977
cis-dipropan-2-yl (1S,2R)-cyclohexane-1,2-dicarboxylate
CID 14849276
propan-2-yl (1R,6S)-6-[(4-ethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 727155
propan-2-yl (1S,6R)-6-[(4-ethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 727158
(1S,6S)-6-[(2R)-3,4,4-trichlorobut-3-en-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 1381148
dioctan-2-yl cyclohex-4-ene-1,2-dicarboxylate
CID 69473549
dipropan-2-yl 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,3-dicarboxylate
CID 142713572
propan-2-yl cyclopropanecarboxylate
CID 550170
6-(10-methylundecan-2-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69473661
propan-2-yl 6-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 4249371
propan-2-yl (1R,6S)-6-[(1S)-1-cyano-1H-isoquinoline-2-carbonyl]cyclohex-3-ene-1-carboxylate
CID 6988041

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl (1R,2S)-cyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of dipropan-2-yl (1R,2S)-cyclohex-4-ene-1,2-dicarboxylate (CID 135076084) is dipropan-2-yl (1R,2S)-cyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for dipropan-2-yl (1R,2S)-cyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for dipropan-2-yl (1R,2S)-cyclohex-4-ene-1,2-dicarboxylate is CC(C)OC(=O)[C@H]1CC=CC[C@H]1C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl (1R,2S)-cyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is HYVFXKUAIQVWFZ-TXEJJXNPSA-N. The full InChI is InChI=1S/C14H22O4/c1-9(2)17-13(15)11-7-5-6-8-12(11)14(16)18-10(3)4/h5-6,9-12H,7-8H2,1-4H3/t11-,12+.
What are the key properties of dipropan-2-yl (1R,2S)-cyclohex-4-ene-1,2-dicarboxylate?
dipropan-2-yl (1R,2S)-cyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 254.33 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl (1R,2S)-cyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 135076084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).