(4S,5R)-4-methyl-4-prop-2-enoxynona-1,8-dien-5-ol

C13H22O2 — CID 101079962

IUPAC(4S,5R)-4-methyl-4-prop-2-enoxynona-1,8-dien-5-ol
SMILESC=CCC[C@@H](O)[C@](C)(CC=C)OCC=C
InChIInChI=1S/C13H22O2/c1-5-8-9-12(14)13(4,10-6-2)15-11-7-3/h5-7,12,14H,1-3,8-11H2,4H3/t12-,13+/m1/s1
InChIKeyXYFUOLRNZVIRET-OLZOCXBDSA-N
MW210.32 g/mol
LogP2.85
Rot. Bonds9

About (4S,5R)-4-methyl-4-prop-2-enoxynona-1,8-dien-5-ol

(4S,5R)-4-methyl-4-prop-2-enoxynona-1,8-dien-5-ol (PubChem CID 101079962) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (4S,5R)-4-methyl-4-prop-2-enoxynona-1,8-dien-5-ol.

Molecular Properties

Compound Name(4S,5R)-4-methyl-4-prop-2-enoxynona-1,8-dien-5-ol
PubChem CID101079962
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(4S,5R)-4-methyl-4-prop-2-enoxynona-1,8-dien-5-ol
SMILESC=CCC[C@@H](O)[C@](C)(CC=C)OCC=C
InChIInChI=1S/C13H22O2/c1-5-8-9-12(14)13(4,10-6-2)15-11-7-3/h5-7,12,14H,1-3,8-11H2,4H3/t12-,13+/m1/s1
InChIKeyXYFUOLRNZVIRET-OLZOCXBDSA-N
XLogP2.85
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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4,4-dimethylhept-6-en-3-ol
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(3S,5R)-2,3,5,6-tetramethyl-3-prop-2-enoxyheptane
CID 59926274
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CID 59910944
(2R,3S)-hept-6-ene-2,3-diol
CID 102384670
1-[(2-methylpropan-2-yl)oxy]non-8-en-2-ol
CID 107012250
(2R,3S)-6-[(4-methoxyphenyl)methoxy]-3-methyl-3-prop-2-enoxyhexane-1,2-diol
CID 71606468
4-chloro-4-methylpent-1-ene
CID 14174361
2-methyloct-7-ene-3,4-diol
CID 103456684
2-(diethylamino)-2-methyloct-7-en-3-ol
CID 79054242

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-methyl-4-prop-2-enoxynona-1,8-dien-5-ol?
The IUPAC name of (4S,5R)-4-methyl-4-prop-2-enoxynona-1,8-dien-5-ol (CID 101079962) is (4S,5R)-4-methyl-4-prop-2-enoxynona-1,8-dien-5-ol.
What is the SMILES notation for (4S,5R)-4-methyl-4-prop-2-enoxynona-1,8-dien-5-ol?
The canonical SMILES for (4S,5R)-4-methyl-4-prop-2-enoxynona-1,8-dien-5-ol is C=CCC[C@@H](O)[C@](C)(CC=C)OCC=C.
What is the InChIKey of (4S,5R)-4-methyl-4-prop-2-enoxynona-1,8-dien-5-ol?
The InChIKey is XYFUOLRNZVIRET-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H22O2/c1-5-8-9-12(14)13(4,10-6-2)15-11-7-3/h5-7,12,14H,1-3,8-11H2,4H3/t12-,13+/m1/s1.
What are the key properties of (4S,5R)-4-methyl-4-prop-2-enoxynona-1,8-dien-5-ol?
(4S,5R)-4-methyl-4-prop-2-enoxynona-1,8-dien-5-ol has a molecular weight of 210.32 g/mol, XLogP of 2.85, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-methyl-4-prop-2-enoxynona-1,8-dien-5-ol is sourced from PubChem (CID 101079962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).