8-[3-butyl-8-(6,10-dihydroxy-3,7-dimethyldecyl)-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-6-methyloctan-3-one

C35H66O5 — CID 130243293

IUPAC8-[3-butyl-8-(6,10-dihydroxy-3,7-dimethyldecyl)-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-6-methyloctan-3-one
SMILESCCCCC1CCC2(CCC(C)C(CCC(C)CCC(O)C(C)CCCO)O2)OC1CCC(C)CCC(=O)CC
InChIInChI=1S/C35H66O5/c1-7-9-12-30-22-24-35(40-34(30)20-16-26(3)13-17-31(37)8-2)23-21-29(6)33(39-35)19-15-27(4)14-18-32(38)28(5)11-10-25-36/h26-30,32-34,36,38H,7-25H2,1-6H3
InChIKeyNXZHFCYICSJTPC-UHFFFAOYSA-N
MW566.91 g/mol
LogP8.62
Rot. Bonds20

About 8-[3-butyl-8-(6,10-dihydroxy-3,7-dimethyldecyl)-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-6-methyloctan-3-one

8-[3-butyl-8-(6,10-dihydroxy-3,7-dimethyldecyl)-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-6-methyloctan-3-one (PubChem CID 130243293) has the molecular formula C35H66O5 and a molecular weight of 566.91 g/mol. Its IUPAC name is 8-[3-butyl-8-(6,10-dihydroxy-3,7-dimethyldecyl)-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-6-methyloctan-3-one.

Molecular Properties

Compound Name8-[3-butyl-8-(6,10-dihydroxy-3,7-dimethyldecyl)-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-6-methyloctan-3-one
PubChem CID130243293
Molecular FormulaC35H66O5
Molecular Weight566.91 g/mol
Exact Mass566.49
IUPAC Name8-[3-butyl-8-(6,10-dihydroxy-3,7-dimethyldecyl)-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-6-methyloctan-3-one
SMILESCCCCC1CCC2(CCC(C)C(CCC(C)CCC(O)C(C)CCCO)O2)OC1CCC(C)CCC(=O)CC
InChIInChI=1S/C35H66O5/c1-7-9-12-30-22-24-35(40-34(30)20-16-26(3)13-17-31(37)8-2)23-21-29(6)33(39-35)19-15-27(4)14-18-32(38)28(5)11-10-25-36/h26-30,32-34,36,38H,7-25H2,1-6H3
InChIKeyNXZHFCYICSJTPC-UHFFFAOYSA-N
XLogP8.62
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.91
LogP ≤ 58.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[3-butyl-8-(6,10-dihydroxy-3,7-dimethyldecyl)-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-6-methyloctan-3-one?
The IUPAC name of 8-[3-butyl-8-(6,10-dihydroxy-3,7-dimethyldecyl)-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-6-methyloctan-3-one (CID 130243293) is 8-[3-butyl-8-(6,10-dihydroxy-3,7-dimethyldecyl)-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-6-methyloctan-3-one.
What is the SMILES notation for 8-[3-butyl-8-(6,10-dihydroxy-3,7-dimethyldecyl)-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-6-methyloctan-3-one?
The canonical SMILES for 8-[3-butyl-8-(6,10-dihydroxy-3,7-dimethyldecyl)-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-6-methyloctan-3-one is CCCCC1CCC2(CCC(C)C(CCC(C)CCC(O)C(C)CCCO)O2)OC1CCC(C)CCC(=O)CC.
What is the InChIKey of 8-[3-butyl-8-(6,10-dihydroxy-3,7-dimethyldecyl)-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-6-methyloctan-3-one?
The InChIKey is NXZHFCYICSJTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H66O5/c1-7-9-12-30-22-24-35(40-34(30)20-16-26(3)13-17-31(37)8-2)23-21-29(6)33(39-35)19-15-27(4)14-18-32(38)28(5)11-10-25-36/h26-30,32-34,36,38H,7-25H2,1-6H3.
What are the key properties of 8-[3-butyl-8-(6,10-dihydroxy-3,7-dimethyldecyl)-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-6-methyloctan-3-one?
8-[3-butyl-8-(6,10-dihydroxy-3,7-dimethyldecyl)-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-6-methyloctan-3-one has a molecular weight of 566.91 g/mol, XLogP of 8.62, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-butyl-8-(6,10-dihydroxy-3,7-dimethyldecyl)-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-6-methyloctan-3-one is sourced from PubChem (CID 130243293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).