5-O-(1-cyclohex-2-en-1-ylhexan-3-yl) 1-O-(cyclohexylmethyl) pentanedioate

C24H40O4 — CID 91700483

IUPAC5-O-(1-cyclohex-2-en-1-ylhexan-3-yl) 1-O-(cyclohexylmethyl) pentanedioate
SMILESCCCC(CCC1C=CCCC1)OC(=O)CCCC(=O)OCC1CCCCC1
InChIInChI=1S/C24H40O4/c1-2-10-22(18-17-20-11-5-3-6-12-20)28-24(26)16-9-15-23(25)27-19-21-13-7-4-8-14-21/h5,11,20-22H,2-4,6-10,12-19H2,1H3
InChIKeyGUDZARSKLUBCKR-UHFFFAOYSA-N
MW392.58 g/mol
LogP6.13
Rot. Bonds12

About 5-O-(1-cyclohex-2-en-1-ylhexan-3-yl) 1-O-(cyclohexylmethyl) pentanedioate

5-O-(1-cyclohex-2-en-1-ylhexan-3-yl) 1-O-(cyclohexylmethyl) pentanedioate (PubChem CID 91700483) has the molecular formula C24H40O4 and a molecular weight of 392.58 g/mol. Its IUPAC name is 5-O-(1-cyclohex-2-en-1-ylhexan-3-yl) 1-O-(cyclohexylmethyl) pentanedioate.

Molecular Properties

Compound Name5-O-(1-cyclohex-2-en-1-ylhexan-3-yl) 1-O-(cyclohexylmethyl) pentanedioate
PubChem CID91700483
Molecular FormulaC24H40O4
Molecular Weight392.58 g/mol
Exact Mass392.29
IUPAC Name5-O-(1-cyclohex-2-en-1-ylhexan-3-yl) 1-O-(cyclohexylmethyl) pentanedioate
SMILESCCCC(CCC1C=CCCC1)OC(=O)CCCC(=O)OCC1CCCCC1
InChIInChI=1S/C24H40O4/c1-2-10-22(18-17-20-11-5-3-6-12-20)28-24(26)16-9-15-23(25)27-19-21-13-7-4-8-14-21/h5,11,20-22H,2-4,6-10,12-19H2,1H3
InChIKeyGUDZARSKLUBCKR-UHFFFAOYSA-N
XLogP6.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-O-(1-cyclohex-2-en-1-ylhexan-3-yl) 1-O-(cyclohexylmethyl) pentanedioate with MolForge

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Related Compounds

Diisopropyl dilinoleate
CID 57356744
5-[[(1S,2S,8S)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]methoxy]-5-oxopentanoic acid
CID 44298309
5-[[(1R,2R,8R,8aS)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]methoxy]-5-oxopentanoic acid
CID 13891299
Glutaric acid, 1-(cyclohex-2-enyl)hex-3-yl 1,1,1-trifluoroprop-2-yl ester
CID 91700448
Glutaric acid, 1-(cyclohex-2-enyl)hex-3-yl 2,2,3,3-tetrafluoropropyl ester
CID 91700449
Glutaric acid, 1-(cyclohex-2-enyl)hex-3-yl 2,2,3,3,4,4,5,5-octafluoropentyl ester
CID 91700450
Glutaric acid, hex-4-en-1-yl cyclohexylmethyl ester
CID 91697782
Glutaric acid, cyclohexylmethyl cis-hex-3-enyl ester
CID 91697789
Glutaric acid, hex-4-en-1-yl 2-ethylhexyl ester
CID 91697967
Glutaric acid, hex-4-en-1-yl dec-2-yl ester
CID 91697968
Glutaric acid, di(1-(cyclohex-2-enyl)hex-3-yl) ester
CID 91700453
Glutaric acid, (cyclohex-3-enyl)methyl cyclohexylmethyl ester
CID 91700470

Frequently Asked Questions

What is the IUPAC name of 5-O-(1-cyclohex-2-en-1-ylhexan-3-yl) 1-O-(cyclohexylmethyl) pentanedioate?
The IUPAC name of 5-O-(1-cyclohex-2-en-1-ylhexan-3-yl) 1-O-(cyclohexylmethyl) pentanedioate (CID 91700483) is 5-O-(1-cyclohex-2-en-1-ylhexan-3-yl) 1-O-(cyclohexylmethyl) pentanedioate.
What is the SMILES notation for 5-O-(1-cyclohex-2-en-1-ylhexan-3-yl) 1-O-(cyclohexylmethyl) pentanedioate?
The canonical SMILES for 5-O-(1-cyclohex-2-en-1-ylhexan-3-yl) 1-O-(cyclohexylmethyl) pentanedioate is CCCC(CCC1C=CCCC1)OC(=O)CCCC(=O)OCC1CCCCC1.
What is the InChIKey of 5-O-(1-cyclohex-2-en-1-ylhexan-3-yl) 1-O-(cyclohexylmethyl) pentanedioate?
The InChIKey is GUDZARSKLUBCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O4/c1-2-10-22(18-17-20-11-5-3-6-12-20)28-24(26)16-9-15-23(25)27-19-21-13-7-4-8-14-21/h5,11,20-22H,2-4,6-10,12-19H2,1H3.
What are the key properties of 5-O-(1-cyclohex-2-en-1-ylhexan-3-yl) 1-O-(cyclohexylmethyl) pentanedioate?
5-O-(1-cyclohex-2-en-1-ylhexan-3-yl) 1-O-(cyclohexylmethyl) pentanedioate has a molecular weight of 392.58 g/mol, XLogP of 6.13, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(1-cyclohex-2-en-1-ylhexan-3-yl) 1-O-(cyclohexylmethyl) pentanedioate is sourced from PubChem (CID 91700483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).