[8-[2-[4-(12-methoxydodecylcarbamoyloxy)-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate

C38H63NO7 — CID 144519346

IUPAC[8-[2-[4-(12-methoxydodecylcarbamoyloxy)-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(OC(=O)NCCCCCCCCCCCCOC)CC(=O)O3)C21
InChIInChI=1S/C38H63NO7/c1-6-28(3)37(41)46-34-24-27(2)23-30-18-17-29(4)33(36(30)34)20-19-31-25-32(26-35(40)44-31)45-38(42)39-21-15-13-11-9-7-8-10-12-14-16-22-43-5/h17-18,23,27-29,31-34,36H,6-16,19-22,24-26H2,1-5H3,(H,39,42)
InChIKeyXDWBXFYRJUUXGD-UHFFFAOYSA-N
MW645.92 g/mol
LogP8.48
Rot. Bonds20

About [8-[2-[4-(12-methoxydodecylcarbamoyloxy)-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate

[8-[2-[4-(12-methoxydodecylcarbamoyloxy)-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate (PubChem CID 144519346) has the molecular formula C38H63NO7 and a molecular weight of 645.92 g/mol. Its IUPAC name is [8-[2-[4-(12-methoxydodecylcarbamoyloxy)-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[8-[2-[4-(12-methoxydodecylcarbamoyloxy)-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
PubChem CID144519346
Molecular FormulaC38H63NO7
Molecular Weight645.92 g/mol
Exact Mass645.46
IUPAC Name[8-[2-[4-(12-methoxydodecylcarbamoyloxy)-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(OC(=O)NCCCCCCCCCCCCOC)CC(=O)O3)C21
InChIInChI=1S/C38H63NO7/c1-6-28(3)37(41)46-34-24-27(2)23-30-18-17-29(4)33(36(30)34)20-19-31-25-32(26-35(40)44-31)45-38(42)39-21-15-13-11-9-7-8-10-12-14-16-22-43-5/h17-18,23,27-29,31-34,36H,6-16,19-22,24-26H2,1-5H3,(H,39,42)
InChIKeyXDWBXFYRJUUXGD-UHFFFAOYSA-N
XLogP8.48
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.92
LogP ≤ 58.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [8-[2-[4-(12-methoxydodecylcarbamoyloxy)-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
The IUPAC name of [8-[2-[4-(12-methoxydodecylcarbamoyloxy)-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate (CID 144519346) is [8-[2-[4-(12-methoxydodecylcarbamoyloxy)-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate.
What is the SMILES notation for [8-[2-[4-(12-methoxydodecylcarbamoyloxy)-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
The canonical SMILES for [8-[2-[4-(12-methoxydodecylcarbamoyloxy)-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate is CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(OC(=O)NCCCCCCCCCCCCOC)CC(=O)O3)C21.
What is the InChIKey of [8-[2-[4-(12-methoxydodecylcarbamoyloxy)-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
The InChIKey is XDWBXFYRJUUXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H63NO7/c1-6-28(3)37(41)46-34-24-27(2)23-30-18-17-29(4)33(36(30)34)20-19-31-25-32(26-35(40)44-31)45-38(42)39-21-15-13-11-9-7-8-10-12-14-16-22-43-5/h17-18,23,27-29,31-34,36H,6-16,19-22,24-26H2,1-5H3,(H,39,42).
What are the key properties of [8-[2-[4-(12-methoxydodecylcarbamoyloxy)-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
[8-[2-[4-(12-methoxydodecylcarbamoyloxy)-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate has a molecular weight of 645.92 g/mol, XLogP of 8.48, 20 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[2-[4-(12-methoxydodecylcarbamoyloxy)-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate is sourced from PubChem (CID 144519346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).