acetic acid;2-(3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl)propan-2-yl acetate;6-heptyloxan-2-one

C31H54O6 — CID 155254906

IUPACacetic acid;2-(3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl)propan-2-yl acetate;6-heptyloxan-2-one
SMILESCC(=O)O.CC(=O)OC(C)(C)C1CCC(C)C2=C(C1)C(C)CC2.CCCCCCCC1CCCC(=O)O1
InChIInChI=1S/C17H28O2.C12H22O2.C2H4O2/c1-11-6-8-14(17(4,5)19-13(3)18)10-16-12(2)7-9-15(11)16;1-2-3-4-5-6-8-11-9-7-10-12(13)14-11;1-2(3)4/h11-12,14H,6-10H2,1-5H3;11H,2-10H2,1H3;1H3,(H,3,4)
InChIKeyIGIZORCLWCESIV-UHFFFAOYSA-N
MW522.77 g/mol
LogP8.02
Rot. Bonds8

About acetic acid;2-(3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl)propan-2-yl acetate;6-heptyloxan-2-one

acetic acid;2-(3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl)propan-2-yl acetate;6-heptyloxan-2-one (PubChem CID 155254906) has the molecular formula C31H54O6 and a molecular weight of 522.77 g/mol. Its IUPAC name is acetic acid;2-(3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl)propan-2-yl acetate;6-heptyloxan-2-one.

Molecular Properties

Compound Nameacetic acid;2-(3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl)propan-2-yl acetate;6-heptyloxan-2-one
PubChem CID155254906
Molecular FormulaC31H54O6
Molecular Weight522.77 g/mol
Exact Mass522.39
IUPAC Nameacetic acid;2-(3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl)propan-2-yl acetate;6-heptyloxan-2-one
SMILESCC(=O)O.CC(=O)OC(C)(C)C1CCC(C)C2=C(C1)C(C)CC2.CCCCCCCC1CCCC(=O)O1
InChIInChI=1S/C17H28O2.C12H22O2.C2H4O2/c1-11-6-8-14(17(4,5)19-13(3)18)10-16-12(2)7-9-15(11)16;1-2-3-4-5-6-8-11-9-7-10-12(13)14-11;1-2(3)4/h11-12,14H,6-10H2,1-5H3;11H,2-10H2,1H3;1H3,(H,3,4)
InChIKeyIGIZORCLWCESIV-UHFFFAOYSA-N
XLogP8.02
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.77
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-icosyloxan-2-one
CID 100966702
6-heptyloxan-2-one;1-(3-hydroxypropyl)pyrrolidin-2-one;1-octylpyrrolidin-2-one
CID 158031281
8-octyloxocan-2-one
CID 90108064
(5S)-5-tridecyloxolan-2-one
CID 11065462
(5S)-5-pentacosyloxolan-2-one
CID 11102176
5-octyloxolan-2-one
CID 16821
(6Z)-2-dodecyl-2,3,4,5,8,9-hexahydrooxecin-10-one
CID 45029054
5-decyloxolan-2-one;4-methyl-5-pentyloxolan-2-one
CID 164873701
10-(7-hydroxyheptyl)oxecan-2-one
CID 141387708
(5R)-5-butyloxolan-2-one
CID 7057971
4-dodecyloxetan-2-one
CID 90110174
(6R)-6-[(5S)-5-methylheptyl]oxan-2-one
CID 163061475

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-(3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl)propan-2-yl acetate;6-heptyloxan-2-one?
The IUPAC name of acetic acid;2-(3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl)propan-2-yl acetate;6-heptyloxan-2-one (CID 155254906) is acetic acid;2-(3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl)propan-2-yl acetate;6-heptyloxan-2-one.
What is the SMILES notation for acetic acid;2-(3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl)propan-2-yl acetate;6-heptyloxan-2-one?
The canonical SMILES for acetic acid;2-(3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl)propan-2-yl acetate;6-heptyloxan-2-one is CC(=O)O.CC(=O)OC(C)(C)C1CCC(C)C2=C(C1)C(C)CC2.CCCCCCCC1CCCC(=O)O1.
What is the InChIKey of acetic acid;2-(3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl)propan-2-yl acetate;6-heptyloxan-2-one?
The InChIKey is IGIZORCLWCESIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2.C12H22O2.C2H4O2/c1-11-6-8-14(17(4,5)19-13(3)18)10-16-12(2)7-9-15(11)16;1-2-3-4-5-6-8-11-9-7-10-12(13)14-11;1-2(3)4/h11-12,14H,6-10H2,1-5H3;11H,2-10H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;2-(3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl)propan-2-yl acetate;6-heptyloxan-2-one?
acetic acid;2-(3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl)propan-2-yl acetate;6-heptyloxan-2-one has a molecular weight of 522.77 g/mol, XLogP of 8.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-(3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl)propan-2-yl acetate;6-heptyloxan-2-one is sourced from PubChem (CID 155254906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).