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

C25H44O4 — CID 91700482

IUPAC5-O-(1-cyclohex-2-en-1-ylhexan-3-yl) 1-O-(2-ethylhexyl) pentanedioate
SMILESCCCCC(CC)COC(=O)CCCC(=O)OC(CCC)CCC1C=CCCC1
InChIInChI=1S/C25H44O4/c1-4-7-13-21(6-3)20-28-24(26)16-11-17-25(27)29-23(12-5-2)19-18-22-14-9-8-10-15-22/h9,14,21-23H,4-8,10-13,15-20H2,1-3H3
InChIKeyHVPFUGVHBIYVLL-UHFFFAOYSA-N
MW408.62 g/mol
LogP6.76
Rot. Bonds16

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

5-O-(1-cyclohex-2-en-1-ylhexan-3-yl) 1-O-(2-ethylhexyl) pentanedioate (PubChem CID 91700482) has the molecular formula C25H44O4 and a molecular weight of 408.62 g/mol. Its IUPAC name is 5-O-(1-cyclohex-2-en-1-ylhexan-3-yl) 1-O-(2-ethylhexyl) pentanedioate.

Molecular Properties

Compound Name5-O-(1-cyclohex-2-en-1-ylhexan-3-yl) 1-O-(2-ethylhexyl) pentanedioate
PubChem CID91700482
Molecular FormulaC25H44O4
Molecular Weight408.62 g/mol
Exact Mass408.32
IUPAC Name5-O-(1-cyclohex-2-en-1-ylhexan-3-yl) 1-O-(2-ethylhexyl) pentanedioate
SMILESCCCCC(CC)COC(=O)CCCC(=O)OC(CCC)CCC1C=CCCC1
InChIInChI=1S/C25H44O4/c1-4-7-13-21(6-3)20-28-24(26)16-11-17-25(27)29-23(12-5-2)19-18-22-14-9-8-10-15-22/h9,14,21-23H,4-8,10-13,15-20H2,1-3H3
InChIKeyHVPFUGVHBIYVLL-UHFFFAOYSA-N
XLogP6.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.62
LogP ≤ 56.76
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

Diisostearyl Dimer Dilinoleate
CID 71587394
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
4-Methyl-3-heptyl linoleate
CID 56936029
Dicetyl dimer dilinoleate
CID 133065427
Distearyl dimer dilinoleate
CID 133065464
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
4-Methyl-3-heptyl oleate
CID 56936030
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
4-Methyl-3-heptyl palmitoleate
CID 56936032

Frequently Asked Questions

What is the IUPAC name of 5-O-(1-cyclohex-2-en-1-ylhexan-3-yl) 1-O-(2-ethylhexyl) pentanedioate?
The IUPAC name of 5-O-(1-cyclohex-2-en-1-ylhexan-3-yl) 1-O-(2-ethylhexyl) pentanedioate (CID 91700482) is 5-O-(1-cyclohex-2-en-1-ylhexan-3-yl) 1-O-(2-ethylhexyl) pentanedioate.
What is the SMILES notation for 5-O-(1-cyclohex-2-en-1-ylhexan-3-yl) 1-O-(2-ethylhexyl) pentanedioate?
The canonical SMILES for 5-O-(1-cyclohex-2-en-1-ylhexan-3-yl) 1-O-(2-ethylhexyl) pentanedioate is CCCCC(CC)COC(=O)CCCC(=O)OC(CCC)CCC1C=CCCC1.
What is the InChIKey of 5-O-(1-cyclohex-2-en-1-ylhexan-3-yl) 1-O-(2-ethylhexyl) pentanedioate?
The InChIKey is HVPFUGVHBIYVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O4/c1-4-7-13-21(6-3)20-28-24(26)16-11-17-25(27)29-23(12-5-2)19-18-22-14-9-8-10-15-22/h9,14,21-23H,4-8,10-13,15-20H2,1-3H3.
What are the key properties of 5-O-(1-cyclohex-2-en-1-ylhexan-3-yl) 1-O-(2-ethylhexyl) pentanedioate?
5-O-(1-cyclohex-2-en-1-ylhexan-3-yl) 1-O-(2-ethylhexyl) pentanedioate has a molecular weight of 408.62 g/mol, XLogP of 6.76, 16 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-(2-ethylhexyl) pentanedioate is sourced from PubChem (CID 91700482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).