bis(1-cyclohex-2-en-1-ylhexan-3-yl) pentanedioate

C29H48O4 — CID 91700453

IUPACbis(1-cyclohex-2-en-1-ylhexan-3-yl) pentanedioate
SMILESCCCC(CCC1C=CCCC1)OC(=O)CCCC(=O)OC(CCC)CCC1C=CCCC1
InChIInChI=1S/C29H48O4/c1-3-12-26(22-20-24-14-7-5-8-15-24)32-28(30)18-11-19-29(31)33-27(13-4-2)23-21-25-16-9-6-10-17-25/h7,9,14,16,24-27H,3-6,8,10-13,15,17-23H2,1-2H3
InChIKeyMLGJUOQVXOIHTH-UHFFFAOYSA-N
MW460.70 g/mol
LogP7.85
Rot. Bonds16

About bis(1-cyclohex-2-en-1-ylhexan-3-yl) pentanedioate

bis(1-cyclohex-2-en-1-ylhexan-3-yl) pentanedioate (PubChem CID 91700453) has the molecular formula C29H48O4 and a molecular weight of 460.70 g/mol. Its IUPAC name is bis(1-cyclohex-2-en-1-ylhexan-3-yl) pentanedioate.

Molecular Properties

Compound Namebis(1-cyclohex-2-en-1-ylhexan-3-yl) pentanedioate
PubChem CID91700453
Molecular FormulaC29H48O4
Molecular Weight460.70 g/mol
Exact Mass460.36
IUPAC Namebis(1-cyclohex-2-en-1-ylhexan-3-yl) pentanedioate
SMILESCCCC(CCC1C=CCCC1)OC(=O)CCCC(=O)OC(CCC)CCC1C=CCCC1
InChIInChI=1S/C29H48O4/c1-3-12-26(22-20-24-14-7-5-8-15-24)32-28(30)18-11-19-29(31)33-27(13-4-2)23-21-25-16-9-6-10-17-25/h7,9,14,16,24-27H,3-6,8,10-13,15,17-23H2,1-2H3
InChIKeyMLGJUOQVXOIHTH-UHFFFAOYSA-N
XLogP7.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.70
LogP ≤ 57.85
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

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
9,12-Octadecadienoic acid (9Z,12Z)-, 12-(2-ethylhexyl)oxy-1-hexyl-12-oxododecyl ester
CID 53427349
9,12-Octadecadienoic acid (9Z,12Z)-, 1-hexyl-12-(isohexadecyloxy)-12-oxododecyl ester
CID 170902419
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

Frequently Asked Questions

What is the IUPAC name of bis(1-cyclohex-2-en-1-ylhexan-3-yl) pentanedioate?
The IUPAC name of bis(1-cyclohex-2-en-1-ylhexan-3-yl) pentanedioate (CID 91700453) is bis(1-cyclohex-2-en-1-ylhexan-3-yl) pentanedioate.
What is the SMILES notation for bis(1-cyclohex-2-en-1-ylhexan-3-yl) pentanedioate?
The canonical SMILES for bis(1-cyclohex-2-en-1-ylhexan-3-yl) pentanedioate is CCCC(CCC1C=CCCC1)OC(=O)CCCC(=O)OC(CCC)CCC1C=CCCC1.
What is the InChIKey of bis(1-cyclohex-2-en-1-ylhexan-3-yl) pentanedioate?
The InChIKey is MLGJUOQVXOIHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48O4/c1-3-12-26(22-20-24-14-7-5-8-15-24)32-28(30)18-11-19-29(31)33-27(13-4-2)23-21-25-16-9-6-10-17-25/h7,9,14,16,24-27H,3-6,8,10-13,15,17-23H2,1-2H3.
What are the key properties of bis(1-cyclohex-2-en-1-ylhexan-3-yl) pentanedioate?
bis(1-cyclohex-2-en-1-ylhexan-3-yl) pentanedioate has a molecular weight of 460.70 g/mol, XLogP of 7.85, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-cyclohex-2-en-1-ylhexan-3-yl) pentanedioate is sourced from PubChem (CID 91700453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).