2-ethyl-2,4,6,8,8-pentamethyl-9-(1-methylcyclohexyl)-4-(oxan-2-yloxycarbonyl)-9-oxononanoic acid;naphthalene

C39H58O6 — CID 160577995

IUPAC2-ethyl-2,4,6,8,8-pentamethyl-9-(1-methylcyclohexyl)-4-(oxan-2-yloxycarbonyl)-9-oxononanoic acid;naphthalene
SMILESCCC(C)(CC(C)(CC(C)CC(C)(C)C(=O)C1(C)CCCCC1)C(=O)OC1CCCCO1)C(=O)O.c1ccc2ccccc2c1
InChIInChI=1S/C29H50O6.C10H8/c1-8-27(5,24(31)32)20-29(7,25(33)35-22-14-10-13-17-34-22)19-21(2)18-26(3,4)23(30)28(6)15-11-9-12-16-28;1-2-6-10-8-4-3-7-9(10)5-1/h21-22H,8-20H2,1-7H3,(H,31,32);1-8H
InChIKeyRBKCIKWEIICLFS-UHFFFAOYSA-N
MW622.89 g/mol
LogP9.78
Rot. Bonds12

About 2-ethyl-2,4,6,8,8-pentamethyl-9-(1-methylcyclohexyl)-4-(oxan-2-yloxycarbonyl)-9-oxononanoic acid;naphthalene

2-ethyl-2,4,6,8,8-pentamethyl-9-(1-methylcyclohexyl)-4-(oxan-2-yloxycarbonyl)-9-oxononanoic acid;naphthalene (PubChem CID 160577995) has the molecular formula C39H58O6 and a molecular weight of 622.89 g/mol. Its IUPAC name is 2-ethyl-2,4,6,8,8-pentamethyl-9-(1-methylcyclohexyl)-4-(oxan-2-yloxycarbonyl)-9-oxononanoic acid;naphthalene.

Molecular Properties

Compound Name2-ethyl-2,4,6,8,8-pentamethyl-9-(1-methylcyclohexyl)-4-(oxan-2-yloxycarbonyl)-9-oxononanoic acid;naphthalene
PubChem CID160577995
Molecular FormulaC39H58O6
Molecular Weight622.89 g/mol
Exact Mass622.42
IUPAC Name2-ethyl-2,4,6,8,8-pentamethyl-9-(1-methylcyclohexyl)-4-(oxan-2-yloxycarbonyl)-9-oxononanoic acid;naphthalene
SMILESCCC(C)(CC(C)(CC(C)CC(C)(C)C(=O)C1(C)CCCCC1)C(=O)OC1CCCCO1)C(=O)O.c1ccc2ccccc2c1
InChIInChI=1S/C29H50O6.C10H8/c1-8-27(5,24(31)32)20-29(7,25(33)35-22-14-10-13-17-34-22)19-21(2)18-26(3,4)23(30)28(6)15-11-9-12-16-28;1-2-6-10-8-4-3-7-9(10)5-1/h21-22H,8-20H2,1-7H3,(H,31,32);1-8H
InChIKeyRBKCIKWEIICLFS-UHFFFAOYSA-N
XLogP9.78
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.89
LogP ≤ 59.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-ethyl-2,4,6,8,8-pentamethyl-9-(1-methylcyclohexyl)-4-(oxan-2-yloxycarbonyl)-9-oxononanoic acid;naphthalene with MolForge

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Related Compounds

1-O-anthracen-9-yl 5-O-(oxan-2-yl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 54232964
oxolan-2-yl 2-ethyl-2,4,4-trimethylhex-5-enoate
CID 90834463
2,2,4-trimethyl-4-(oxan-2-yloxycarbonyl)-6-(8-tricyclo[5.2.1.02,6]decanyloxycarbonyl)octanoic acid
CID 59083550
oxan-2-yl 2-bromo-2-methylpropanoate
CID 12570457
6-chloro-2,2,4-trimethyl-4-(oxan-2-yloxycarbonyl)-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid;methane
CID 161385610
oxan-2-yl 2,2-dimethylpropanoate
CID 10679121
bis(oxan-2-yl) 2-benzylpropanedioate
CID 14723470
[4-(oxan-2-yloxy)-4-oxo-2-phenylbutan-2-yl] 2-chloro-2-methylbutanoate
CID 20813238
2-hydroxyethyl 2,2-dimethylbutanoate;oxan-2-yl 2,2-dimethylbutanoate
CID 158680626
oxan-2-yl (2R)-2-hydroxy-3-phenylpropanoate
CID 131720683
ethyl (2S)-2-(oxan-2-yloxy)-2-phenylpropanoate
CID 100974309
methyl 2-methanidyl-2,6-dimethyl-4-[3-(oxan-2-yloxymethyl)phenyl]-4-phenyloctanoate
CID 166056724

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2,4,6,8,8-pentamethyl-9-(1-methylcyclohexyl)-4-(oxan-2-yloxycarbonyl)-9-oxononanoic acid;naphthalene?
The IUPAC name of 2-ethyl-2,4,6,8,8-pentamethyl-9-(1-methylcyclohexyl)-4-(oxan-2-yloxycarbonyl)-9-oxononanoic acid;naphthalene (CID 160577995) is 2-ethyl-2,4,6,8,8-pentamethyl-9-(1-methylcyclohexyl)-4-(oxan-2-yloxycarbonyl)-9-oxononanoic acid;naphthalene.
What is the SMILES notation for 2-ethyl-2,4,6,8,8-pentamethyl-9-(1-methylcyclohexyl)-4-(oxan-2-yloxycarbonyl)-9-oxononanoic acid;naphthalene?
The canonical SMILES for 2-ethyl-2,4,6,8,8-pentamethyl-9-(1-methylcyclohexyl)-4-(oxan-2-yloxycarbonyl)-9-oxononanoic acid;naphthalene is CCC(C)(CC(C)(CC(C)CC(C)(C)C(=O)C1(C)CCCCC1)C(=O)OC1CCCCO1)C(=O)O.c1ccc2ccccc2c1.
What is the InChIKey of 2-ethyl-2,4,6,8,8-pentamethyl-9-(1-methylcyclohexyl)-4-(oxan-2-yloxycarbonyl)-9-oxononanoic acid;naphthalene?
The InChIKey is RBKCIKWEIICLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50O6.C10H8/c1-8-27(5,24(31)32)20-29(7,25(33)35-22-14-10-13-17-34-22)19-21(2)18-26(3,4)23(30)28(6)15-11-9-12-16-28;1-2-6-10-8-4-3-7-9(10)5-1/h21-22H,8-20H2,1-7H3,(H,31,32);1-8H.
What are the key properties of 2-ethyl-2,4,6,8,8-pentamethyl-9-(1-methylcyclohexyl)-4-(oxan-2-yloxycarbonyl)-9-oxononanoic acid;naphthalene?
2-ethyl-2,4,6,8,8-pentamethyl-9-(1-methylcyclohexyl)-4-(oxan-2-yloxycarbonyl)-9-oxononanoic acid;naphthalene has a molecular weight of 622.89 g/mol, XLogP of 9.78, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2,4,6,8,8-pentamethyl-9-(1-methylcyclohexyl)-4-(oxan-2-yloxycarbonyl)-9-oxononanoic acid;naphthalene is sourced from PubChem (CID 160577995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).