methane;(2R,3R,4S)-2,3,4-trihydroxy-2-[(Z)-non-4-en-8-ynyl]cyclohexan-1-one

C16H26O4 — CID 159923571

IUPACmethane;(2R,3R,4S)-2,3,4-trihydroxy-2-[(Z)-non-4-en-8-ynyl]cyclohexan-1-one
SMILESC.C#CCC/C=C\CCC[C@]1(O)C(=O)CC[C@H](O)[C@H]1O
InChIInChI=1S/C15H22O4.CH4/c1-2-3-4-5-6-7-8-11-15(19)13(17)10-9-12(16)14(15)18;/h1,5-6,12,14,16,18-19H,3-4,7-11H2;1H4/b6-5-;/t12-,14+,15-;/m0./s1
InChIKeyNYSMXLHYGCTCQT-CHAGQCKWSA-N
MW282.38 g/mol
LogP1.58
Rot. Bonds6

About methane;(2R,3R,4S)-2,3,4-trihydroxy-2-[(Z)-non-4-en-8-ynyl]cyclohexan-1-one

methane;(2R,3R,4S)-2,3,4-trihydroxy-2-[(Z)-non-4-en-8-ynyl]cyclohexan-1-one (PubChem CID 159923571) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is methane;(2R,3R,4S)-2,3,4-trihydroxy-2-[(Z)-non-4-en-8-ynyl]cyclohexan-1-one.

Molecular Properties

Compound Namemethane;(2R,3R,4S)-2,3,4-trihydroxy-2-[(Z)-non-4-en-8-ynyl]cyclohexan-1-one
PubChem CID159923571
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Namemethane;(2R,3R,4S)-2,3,4-trihydroxy-2-[(Z)-non-4-en-8-ynyl]cyclohexan-1-one
SMILESC.C#CCC/C=C\CCC[C@]1(O)C(=O)CC[C@H](O)[C@H]1O
InChIInChI=1S/C15H22O4.CH4/c1-2-3-4-5-6-7-8-11-15(19)13(17)10-9-12(16)14(15)18;/h1,5-6,12,14,16,18-19H,3-4,7-11H2;1H4/b6-5-;/t12-,14+,15-;/m0./s1
InChIKeyNYSMXLHYGCTCQT-CHAGQCKWSA-N
XLogP1.58
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methane;(2R,3R,4S)-2,3,4-trihydroxy-2-[(Z)-non-4-en-8-ynyl]cyclohexan-1-one?
The IUPAC name of methane;(2R,3R,4S)-2,3,4-trihydroxy-2-[(Z)-non-4-en-8-ynyl]cyclohexan-1-one (CID 159923571) is methane;(2R,3R,4S)-2,3,4-trihydroxy-2-[(Z)-non-4-en-8-ynyl]cyclohexan-1-one.
What is the SMILES notation for methane;(2R,3R,4S)-2,3,4-trihydroxy-2-[(Z)-non-4-en-8-ynyl]cyclohexan-1-one?
The canonical SMILES for methane;(2R,3R,4S)-2,3,4-trihydroxy-2-[(Z)-non-4-en-8-ynyl]cyclohexan-1-one is C.C#CCC/C=C\CCC[C@]1(O)C(=O)CC[C@H](O)[C@H]1O.
What is the InChIKey of methane;(2R,3R,4S)-2,3,4-trihydroxy-2-[(Z)-non-4-en-8-ynyl]cyclohexan-1-one?
The InChIKey is NYSMXLHYGCTCQT-CHAGQCKWSA-N. The full InChI is InChI=1S/C15H22O4.CH4/c1-2-3-4-5-6-7-8-11-15(19)13(17)10-9-12(16)14(15)18;/h1,5-6,12,14,16,18-19H,3-4,7-11H2;1H4/b6-5-;/t12-,14+,15-;/m0./s1.
What are the key properties of methane;(2R,3R,4S)-2,3,4-trihydroxy-2-[(Z)-non-4-en-8-ynyl]cyclohexan-1-one?
methane;(2R,3R,4S)-2,3,4-trihydroxy-2-[(Z)-non-4-en-8-ynyl]cyclohexan-1-one has a molecular weight of 282.38 g/mol, XLogP of 1.58, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methane;(2R,3R,4S)-2,3,4-trihydroxy-2-[(Z)-non-4-en-8-ynyl]cyclohexan-1-one is sourced from PubChem (CID 159923571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).