dipentyl 2,3-dicyclohexyloxy-2,3-diethylbutanedioate

C30H54O6 — CID 139989336

IUPACdipentyl 2,3-dicyclohexyloxy-2,3-diethylbutanedioate
SMILESCCCCCOC(=O)C(CC)(OC1CCCCC1)C(CC)(OC1CCCCC1)C(=O)OCCCCC
InChIInChI=1S/C30H54O6/c1-5-9-17-23-33-27(31)29(7-3,35-25-19-13-11-14-20-25)30(8-4,28(32)34-24-18-10-6-2)36-26-21-15-12-16-22-26/h25-26H,5-24H2,1-4H3
InChIKeyVQQJINQFIFATPD-UHFFFAOYSA-N
MW510.76 g/mol
LogP7.45
Rot. Bonds17

About dipentyl 2,3-dicyclohexyloxy-2,3-diethylbutanedioate

dipentyl 2,3-dicyclohexyloxy-2,3-diethylbutanedioate (PubChem CID 139989336) has the molecular formula C30H54O6 and a molecular weight of 510.76 g/mol. Its IUPAC name is dipentyl 2,3-dicyclohexyloxy-2,3-diethylbutanedioate.

Molecular Properties

Compound Namedipentyl 2,3-dicyclohexyloxy-2,3-diethylbutanedioate
PubChem CID139989336
Molecular FormulaC30H54O6
Molecular Weight510.76 g/mol
Exact Mass510.39
IUPAC Namedipentyl 2,3-dicyclohexyloxy-2,3-diethylbutanedioate
SMILESCCCCCOC(=O)C(CC)(OC1CCCCC1)C(CC)(OC1CCCCC1)C(=O)OCCCCC
InChIInChI=1S/C30H54O6/c1-5-9-17-23-33-27(31)29(7-3,35-25-19-13-11-14-20-25)30(8-4,28(32)34-24-18-10-6-2)36-26-21-15-12-16-22-26/h25-26H,5-24H2,1-4H3
InChIKeyVQQJINQFIFATPD-UHFFFAOYSA-N
XLogP7.45
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.76
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dipropyl 2,3-dicyclohexyloxy-2,3-diethylbutanedioate
CID 139989306
2-O-cyclohexyl 1-O-hexyl oxalate
CID 6421307
1-O-dodecyl 3-O-octyl 2,2-diethylpropanedioate
CID 91706134
1-O-decyl 3-O-octyl 2,2-diethylpropanedioate
CID 91707351
1-O-pentadecyl 3-O-undecyl 2,2-diethylpropanedioate
CID 91707362
dioctyl 2,2-diethylpropanedioate
CID 22468237
1-O-dodecyl 3-O-nonyl 2,2-diethylpropanedioate
CID 91707327
4-O-cycloheptyl 1-O-octadecyl butanedioate
CID 91710592
2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate
CID 66983243
nonyl cyclopentanecarboxylate
CID 575427
tridecyl 2,2-dimethylbutanoate
CID 59651442
1-O-hexyl 3-O-tridecyl 2,2-dimethylpropanedioate
CID 91699185

Frequently Asked Questions

What is the IUPAC name of dipentyl 2,3-dicyclohexyloxy-2,3-diethylbutanedioate?
The IUPAC name of dipentyl 2,3-dicyclohexyloxy-2,3-diethylbutanedioate (CID 139989336) is dipentyl 2,3-dicyclohexyloxy-2,3-diethylbutanedioate.
What is the SMILES notation for dipentyl 2,3-dicyclohexyloxy-2,3-diethylbutanedioate?
The canonical SMILES for dipentyl 2,3-dicyclohexyloxy-2,3-diethylbutanedioate is CCCCCOC(=O)C(CC)(OC1CCCCC1)C(CC)(OC1CCCCC1)C(=O)OCCCCC.
What is the InChIKey of dipentyl 2,3-dicyclohexyloxy-2,3-diethylbutanedioate?
The InChIKey is VQQJINQFIFATPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54O6/c1-5-9-17-23-33-27(31)29(7-3,35-25-19-13-11-14-20-25)30(8-4,28(32)34-24-18-10-6-2)36-26-21-15-12-16-22-26/h25-26H,5-24H2,1-4H3.
What are the key properties of dipentyl 2,3-dicyclohexyloxy-2,3-diethylbutanedioate?
dipentyl 2,3-dicyclohexyloxy-2,3-diethylbutanedioate has a molecular weight of 510.76 g/mol, XLogP of 7.45, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipentyl 2,3-dicyclohexyloxy-2,3-diethylbutanedioate is sourced from PubChem (CID 139989336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).