bis(1-cyclohexyloxy-1-oxopropan-2-yl) 4-methyloctanedioate

C27H44O8 — CID 146230517

IUPACbis(1-cyclohexyloxy-1-oxopropan-2-yl) 4-methyloctanedioate
SMILESCC(CCCC(=O)OC(C)C(=O)OC1CCCCC1)CCC(=O)OC(C)C(=O)OC1CCCCC1
InChIInChI=1S/C27H44O8/c1-19(17-18-25(29)33-21(3)27(31)35-23-14-8-5-9-15-23)11-10-16-24(28)32-20(2)26(30)34-22-12-6-4-7-13-22/h19-23H,4-18H2,1-3H3
InChIKeyZVNXGDAPHGEEOM-UHFFFAOYSA-N
MW496.64 g/mol
LogP5.19
Rot. Bonds13

About bis(1-cyclohexyloxy-1-oxopropan-2-yl) 4-methyloctanedioate

bis(1-cyclohexyloxy-1-oxopropan-2-yl) 4-methyloctanedioate (PubChem CID 146230517) has the molecular formula C27H44O8 and a molecular weight of 496.64 g/mol. Its IUPAC name is bis(1-cyclohexyloxy-1-oxopropan-2-yl) 4-methyloctanedioate.

Molecular Properties

Compound Namebis(1-cyclohexyloxy-1-oxopropan-2-yl) 4-methyloctanedioate
PubChem CID146230517
Molecular FormulaC27H44O8
Molecular Weight496.64 g/mol
Exact Mass496.30
IUPAC Namebis(1-cyclohexyloxy-1-oxopropan-2-yl) 4-methyloctanedioate
SMILESCC(CCCC(=O)OC(C)C(=O)OC1CCCCC1)CCC(=O)OC(C)C(=O)OC1CCCCC1
InChIInChI=1S/C27H44O8/c1-19(17-18-25(29)33-21(3)27(31)35-23-14-8-5-9-15-23)11-10-16-24(28)32-20(2)26(30)34-22-12-6-4-7-13-22/h19-23H,4-18H2,1-3H3
InChIKeyZVNXGDAPHGEEOM-UHFFFAOYSA-N
XLogP5.19
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.64
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

dicyclohexyl 7-(6-methyloctanoyloxy)tridecanedioate
CID 123484747
dipropan-2-yl 4-methyloctadecanedioate
CID 87117331
dipropan-2-yl 4-methylnonadecanedioate
CID 87116934
dicyclohexyl pentanedioate
CID 15593941
cyclopentyl 2-ethoxypropanoate
CID 173270406
6-O-cyclohexyl 1-O-(7-methyloctyl) hexanedioate
CID 140963269
cyclohexyl 4-(propan-2-ylamino)butanoate
CID 61279414
cycloheptyl 6-hydroxy-2-methylhexanoate
CID 122575742
(4,4-dimethylcyclohexyl) 6-amino-4-methylhexanoate
CID 114341414
cycloheptyl 3-amino-2-methylpropanoate
CID 62668819
1-(1-cyclohexyloxy-1-oxopropan-2-yl)oxyethyl-[5-[1-(1-cyclohexyloxy-1-oxopropan-2-yl)oxyethyl-oxophosphaniumyl]pentyl]-oxophosphanium
CID 155027197
[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]azanium
CID 86325429

Frequently Asked Questions

What is the IUPAC name of bis(1-cyclohexyloxy-1-oxopropan-2-yl) 4-methyloctanedioate?
The IUPAC name of bis(1-cyclohexyloxy-1-oxopropan-2-yl) 4-methyloctanedioate (CID 146230517) is bis(1-cyclohexyloxy-1-oxopropan-2-yl) 4-methyloctanedioate.
What is the SMILES notation for bis(1-cyclohexyloxy-1-oxopropan-2-yl) 4-methyloctanedioate?
The canonical SMILES for bis(1-cyclohexyloxy-1-oxopropan-2-yl) 4-methyloctanedioate is CC(CCCC(=O)OC(C)C(=O)OC1CCCCC1)CCC(=O)OC(C)C(=O)OC1CCCCC1.
What is the InChIKey of bis(1-cyclohexyloxy-1-oxopropan-2-yl) 4-methyloctanedioate?
The InChIKey is ZVNXGDAPHGEEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O8/c1-19(17-18-25(29)33-21(3)27(31)35-23-14-8-5-9-15-23)11-10-16-24(28)32-20(2)26(30)34-22-12-6-4-7-13-22/h19-23H,4-18H2,1-3H3.
What are the key properties of bis(1-cyclohexyloxy-1-oxopropan-2-yl) 4-methyloctanedioate?
bis(1-cyclohexyloxy-1-oxopropan-2-yl) 4-methyloctanedioate has a molecular weight of 496.64 g/mol, XLogP of 5.19, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-cyclohexyloxy-1-oxopropan-2-yl) 4-methyloctanedioate is sourced from PubChem (CID 146230517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).