(10S)-8-methyl-10-(oxan-2-yloxy)undec-1-en-6-one

C17H30O3 — CID 10423922

IUPAC(10S)-8-methyl-10-(oxan-2-yloxy)undec-1-en-6-one
SMILESC=CCCCC(=O)CC(C)C[C@H](C)OC1CCCCO1
InChIInChI=1S/C17H30O3/c1-4-5-6-9-16(18)13-14(2)12-15(3)20-17-10-7-8-11-19-17/h4,14-15,17H,1,5-13H2,2-3H3/t14?,15-,17?/m0/s1
InChIKeyDILGMOZDZXHKMX-CKDBGZEDSA-N
MW282.42 g/mol
LogP4.26
Rot. Bonds10

About (10S)-8-methyl-10-(oxan-2-yloxy)undec-1-en-6-one

(10S)-8-methyl-10-(oxan-2-yloxy)undec-1-en-6-one (PubChem CID 10423922) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is (10S)-8-methyl-10-(oxan-2-yloxy)undec-1-en-6-one.

Molecular Properties

Compound Name(10S)-8-methyl-10-(oxan-2-yloxy)undec-1-en-6-one
PubChem CID10423922
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Name(10S)-8-methyl-10-(oxan-2-yloxy)undec-1-en-6-one
SMILESC=CCCCC(=O)CC(C)C[C@H](C)OC1CCCCO1
InChIInChI=1S/C17H30O3/c1-4-5-6-9-16(18)13-14(2)12-15(3)20-17-10-7-8-11-19-17/h4,14-15,17H,1,5-13H2,2-3H3/t14?,15-,17?/m0/s1
InChIKeyDILGMOZDZXHKMX-CKDBGZEDSA-N
XLogP4.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

4-fluoro-1-[(1R,8R)-2-methyl-8-(oxan-2-yloxy)-4-pentylcyclooct-4-en-1-yl]octan-3-one
CID 163716044
(10R)-10-(oxan-2-yloxy)dodec-1-en-6-one
CID 10468996
(E)-2-(oxan-2-yloxy)dodec-9-en-6-one
CID 10016645
(10R)-2-methyl-10-(oxan-2-yloxy)undec-2-en-6-one
CID 100939993
2,6-Dimethyl-8-(oxan-2-yloxy)oct-1-en-3-one
CID 14168632
(E)-10-(oxan-2-yloxy)dodec-2-en-6-one
CID 10379057
(4R)-4-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]pentanal
CID 10383263
(E,10R)-10-(oxan-2-yloxy)dodec-2-en-6-one
CID 10446523
(E,2R)-2-(oxan-2-yloxy)dodec-10-en-6-one
CID 10468997
(2R,5S,6R)-2,6-dimethyl-5-(oxan-2-yloxy)oct-7-enal
CID 10879663
2,6-Diethoxy-3,9-bis(prop-2-enyl)-5-oxaspiro[3.5]nonan-8-one
CID 101500728
(4R)-4-[(2S,3S,6S,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]pentanal
CID 101670030

Frequently Asked Questions

What is the IUPAC name of (10S)-8-methyl-10-(oxan-2-yloxy)undec-1-en-6-one?
The IUPAC name of (10S)-8-methyl-10-(oxan-2-yloxy)undec-1-en-6-one (CID 10423922) is (10S)-8-methyl-10-(oxan-2-yloxy)undec-1-en-6-one.
What is the SMILES notation for (10S)-8-methyl-10-(oxan-2-yloxy)undec-1-en-6-one?
The canonical SMILES for (10S)-8-methyl-10-(oxan-2-yloxy)undec-1-en-6-one is C=CCCCC(=O)CC(C)C[C@H](C)OC1CCCCO1.
What is the InChIKey of (10S)-8-methyl-10-(oxan-2-yloxy)undec-1-en-6-one?
The InChIKey is DILGMOZDZXHKMX-CKDBGZEDSA-N. The full InChI is InChI=1S/C17H30O3/c1-4-5-6-9-16(18)13-14(2)12-15(3)20-17-10-7-8-11-19-17/h4,14-15,17H,1,5-13H2,2-3H3/t14?,15-,17?/m0/s1.
What are the key properties of (10S)-8-methyl-10-(oxan-2-yloxy)undec-1-en-6-one?
(10S)-8-methyl-10-(oxan-2-yloxy)undec-1-en-6-one has a molecular weight of 282.42 g/mol, XLogP of 4.26, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-8-methyl-10-(oxan-2-yloxy)undec-1-en-6-one is sourced from PubChem (CID 10423922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).