2-O-(cyclohex-3-en-1-ylmethyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate

C20H32O4 — CID 91700489

IUPAC2-O-(cyclohex-3-en-1-ylmethyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate
SMILESCCCCCOC(=O)C1CCCCC1C(=O)OCC1CC=CCC1
InChIInChI=1S/C20H32O4/c1-2-3-9-14-23-19(21)17-12-7-8-13-18(17)20(22)24-15-16-10-5-4-6-11-16/h4-5,16-18H,2-3,6-15H2,1H3
InChIKeyLHENTQBCOHNCNO-UHFFFAOYSA-N
MW336.47 g/mol
LogP4.43
Rot. Bonds8

About 2-O-(cyclohex-3-en-1-ylmethyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate

2-O-(cyclohex-3-en-1-ylmethyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate (PubChem CID 91700489) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is 2-O-(cyclohex-3-en-1-ylmethyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(cyclohex-3-en-1-ylmethyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate
PubChem CID91700489
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name2-O-(cyclohex-3-en-1-ylmethyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate
SMILESCCCCCOC(=O)C1CCCCC1C(=O)OCC1CC=CCC1
InChIInChI=1S/C20H32O4/c1-2-3-9-14-23-19(21)17-12-7-8-13-18(17)20(22)24-15-16-10-5-4-6-11-16/h4-5,16-18H,2-3,6-15H2,1H3
InChIKeyLHENTQBCOHNCNO-UHFFFAOYSA-N
XLogP4.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-O-(cyclohex-3-en-1-ylmethyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
CID 91700492
diheptyl cyclohept-4-ene-1,2-dicarboxylate
CID 66930439
dipentyl cyclohexane-1,2-dicarboxylate
CID 54463206
2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate
CID 66983243
4-O-(cyclohex-3-en-1-ylmethyl) 1-O-nonyl (E)-but-2-enedioate
CID 91700431
cis-1-O-butyl 2-O-(cyclohexylmethyl) (1R,2S)-cyclohexane-1,2-dicarboxylate
CID 124680446
cis-1-O-butyl 2-O-(cyclohexylmethyl) (1S,2R)-cyclohexane-1,2-dicarboxylate
CID 124680449
1-O-propyl 2-O-tetradecyl cyclohexane-1,2-dicarboxylate
CID 69474239
2-O-decyl 1-O-pentyl cyclohex-4-ene-1,2-dicarboxylate
CID 91712373
2-O-(2-hydroxyethyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
CID 66983200
2-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983530
cyclohex-3-en-1-ylmethyl cyclohexanecarboxylate
CID 66696550

Frequently Asked Questions

What is the IUPAC name of 2-O-(cyclohex-3-en-1-ylmethyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate?
The IUPAC name of 2-O-(cyclohex-3-en-1-ylmethyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate (CID 91700489) is 2-O-(cyclohex-3-en-1-ylmethyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(cyclohex-3-en-1-ylmethyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate?
The canonical SMILES for 2-O-(cyclohex-3-en-1-ylmethyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate is CCCCCOC(=O)C1CCCCC1C(=O)OCC1CC=CCC1.
What is the InChIKey of 2-O-(cyclohex-3-en-1-ylmethyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate?
The InChIKey is LHENTQBCOHNCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O4/c1-2-3-9-14-23-19(21)17-12-7-8-13-18(17)20(22)24-15-16-10-5-4-6-11-16/h4-5,16-18H,2-3,6-15H2,1H3.
What are the key properties of 2-O-(cyclohex-3-en-1-ylmethyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate?
2-O-(cyclohex-3-en-1-ylmethyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate has a molecular weight of 336.47 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(cyclohex-3-en-1-ylmethyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 91700489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).