dioctyl (3aS,7aS)-1,5-dimethyl-4,8-dioxo-2,3,6,7-tetrahydro-s-indacene-3a,7a-dicarboxylate

C32H48O6 — CID 101443071

IUPACdioctyl (3aS,7aS)-1,5-dimethyl-4,8-dioxo-2,3,6,7-tetrahydro-s-indacene-3a,7a-dicarboxylate
SMILESCCCCCCCCOC(=O)[C@@]12CCC(C)=C1C(=O)[C@]1(C(=O)OCCCCCCCC)CCC(C)=C1C2=O
InChIInChI=1S/C32H48O6/c1-5-7-9-11-13-15-21-37-29(35)31-19-17-23(3)25(31)28(34)32(20-18-24(4)26(32)27(31)33)30(36)38-22-16-14-12-10-8-6-2/h5-22H2,1-4H3/t31-,32-/m0/s1
InChIKeyNDNXQZVAQJUFBU-ACHIHNKUSA-N
MW528.73 g/mol
LogP7.14
Rot. Bonds16

About dioctyl (3aS,7aS)-1,5-dimethyl-4,8-dioxo-2,3,6,7-tetrahydro-s-indacene-3a,7a-dicarboxylate

dioctyl (3aS,7aS)-1,5-dimethyl-4,8-dioxo-2,3,6,7-tetrahydro-s-indacene-3a,7a-dicarboxylate (PubChem CID 101443071) has the molecular formula C32H48O6 and a molecular weight of 528.73 g/mol. Its IUPAC name is dioctyl (3aS,7aS)-1,5-dimethyl-4,8-dioxo-2,3,6,7-tetrahydro-s-indacene-3a,7a-dicarboxylate.

Molecular Properties

Compound Namedioctyl (3aS,7aS)-1,5-dimethyl-4,8-dioxo-2,3,6,7-tetrahydro-s-indacene-3a,7a-dicarboxylate
PubChem CID101443071
Molecular FormulaC32H48O6
Molecular Weight528.73 g/mol
Exact Mass528.35
IUPAC Namedioctyl (3aS,7aS)-1,5-dimethyl-4,8-dioxo-2,3,6,7-tetrahydro-s-indacene-3a,7a-dicarboxylate
SMILESCCCCCCCCOC(=O)[C@@]12CCC(C)=C1C(=O)[C@]1(C(=O)OCCCCCCCC)CCC(C)=C1C2=O
InChIInChI=1S/C32H48O6/c1-5-7-9-11-13-15-21-37-29(35)31-19-17-23(3)25(31)28(34)32(20-18-24(4)26(32)27(31)33)30(36)38-22-16-14-12-10-8-6-2/h5-22H2,1-4H3/t31-,32-/m0/s1
InChIKeyNDNXQZVAQJUFBU-ACHIHNKUSA-N
XLogP7.14
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.73
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dioctyl 1,2-dimethylcyclohexane-1,2-dicarboxylate
CID 175527356
octyl 1-(aminomethyl)cyclopropane-1-carboxylate
CID 115451044
1-hexoxycarbonylcyclopropane-1-carboxylic acid
CID 90449499
1-O-heptyl 1-O'-nonyl cyclohexane-1,1-dicarboxylate
CID 122459033
1-O'-decyl 1-O-octyl cyclohexane-1,1-dicarboxylate
CID 122459034
octadecyl 2-methyloxirane-2-carboxylate
CID 86241443
pentyl 1-chlorocyclopropane-1-carboxylate
CID 164737985
dodecyl 1-aminocyclopentane-1-carboxylate;hydrochloride
CID 155387692
octyl 1-aminocyclohexane-1-carboxylate
CID 61303894
hexyl 1-aminocyclohexane-1-carboxylate
CID 61301911
ethyl 6-oxo-2-undecyloxane-2-carboxylate
CID 11484210
hexyl 1-(aminomethyl)cyclopentane-1-carboxylate
CID 115433864

Frequently Asked Questions

What is the IUPAC name of dioctyl (3aS,7aS)-1,5-dimethyl-4,8-dioxo-2,3,6,7-tetrahydro-s-indacene-3a,7a-dicarboxylate?
The IUPAC name of dioctyl (3aS,7aS)-1,5-dimethyl-4,8-dioxo-2,3,6,7-tetrahydro-s-indacene-3a,7a-dicarboxylate (CID 101443071) is dioctyl (3aS,7aS)-1,5-dimethyl-4,8-dioxo-2,3,6,7-tetrahydro-s-indacene-3a,7a-dicarboxylate.
What is the SMILES notation for dioctyl (3aS,7aS)-1,5-dimethyl-4,8-dioxo-2,3,6,7-tetrahydro-s-indacene-3a,7a-dicarboxylate?
The canonical SMILES for dioctyl (3aS,7aS)-1,5-dimethyl-4,8-dioxo-2,3,6,7-tetrahydro-s-indacene-3a,7a-dicarboxylate is CCCCCCCCOC(=O)[C@@]12CCC(C)=C1C(=O)[C@]1(C(=O)OCCCCCCCC)CCC(C)=C1C2=O.
What is the InChIKey of dioctyl (3aS,7aS)-1,5-dimethyl-4,8-dioxo-2,3,6,7-tetrahydro-s-indacene-3a,7a-dicarboxylate?
The InChIKey is NDNXQZVAQJUFBU-ACHIHNKUSA-N. The full InChI is InChI=1S/C32H48O6/c1-5-7-9-11-13-15-21-37-29(35)31-19-17-23(3)25(31)28(34)32(20-18-24(4)26(32)27(31)33)30(36)38-22-16-14-12-10-8-6-2/h5-22H2,1-4H3/t31-,32-/m0/s1.
What are the key properties of dioctyl (3aS,7aS)-1,5-dimethyl-4,8-dioxo-2,3,6,7-tetrahydro-s-indacene-3a,7a-dicarboxylate?
dioctyl (3aS,7aS)-1,5-dimethyl-4,8-dioxo-2,3,6,7-tetrahydro-s-indacene-3a,7a-dicarboxylate has a molecular weight of 528.73 g/mol, XLogP of 7.14, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl (3aS,7aS)-1,5-dimethyl-4,8-dioxo-2,3,6,7-tetrahydro-s-indacene-3a,7a-dicarboxylate is sourced from PubChem (CID 101443071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).