(Z)-7-methyl-3-pentyl-4-phenyloct-3-en-5-yne-2,7-diol

C20H28O2 — CID 46210116

IUPAC(Z)-7-methyl-3-pentyl-4-phenyloct-3-en-5-yne-2,7-diol
SMILESCCCCC/C(=C(/C#CC(C)(C)O)c1ccccc1)C(C)O
InChIInChI=1S/C20H28O2/c1-5-6-8-13-18(16(2)21)19(14-15-20(3,4)22)17-11-9-7-10-12-17/h7,9-12,16,21-22H,5-6,8,13H2,1-4H3/b19-18+
InChIKeyWLALJEYVSQMPRP-VHEBQXMUSA-N
MW300.44 g/mol
LogP4.18
Rot. Bonds6

About (Z)-7-methyl-3-pentyl-4-phenyloct-3-en-5-yne-2,7-diol

(Z)-7-methyl-3-pentyl-4-phenyloct-3-en-5-yne-2,7-diol (PubChem CID 46210116) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (Z)-7-methyl-3-pentyl-4-phenyloct-3-en-5-yne-2,7-diol.

Molecular Properties

Compound Name(Z)-7-methyl-3-pentyl-4-phenyloct-3-en-5-yne-2,7-diol
PubChem CID46210116
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(Z)-7-methyl-3-pentyl-4-phenyloct-3-en-5-yne-2,7-diol
SMILESCCCCC/C(=C(/C#CC(C)(C)O)c1ccccc1)C(C)O
InChIInChI=1S/C20H28O2/c1-5-6-8-13-18(16(2)21)19(14-15-20(3,4)22)17-11-9-7-10-12-17/h7,9-12,16,21-22H,5-6,8,13H2,1-4H3/b19-18+
InChIKeyWLALJEYVSQMPRP-VHEBQXMUSA-N
XLogP4.18
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-methyl-5-phenyldeca-3,4-dien-2-ol
CID 101438010
benzoic acid;dodecanoic acid;3-methylpentane-2,4-diol
CID 159623984
[(Z)-2-hydroxy-2-methyldodec-5-en-3-yn-6-yl] benzoate
CID 154711681
1-phenylheptadecan-1-one
CID 577626
nona-1,2-dien-3-ylbenzene
CID 11310172
8-phenyltetradec-7-en-7-ylbenzene
CID 141438246
[(Z)-1-methylsulfanylhept-1-en-2-yl]benzene
CID 11672996
3-hydroxy-1-phenyloctan-1-one
CID 11127809
1-(2-benzoylphenyl)hexan-1-one
CID 158745155
hexane;propan-2-ol;toluene
CID 70146833
(2-methyl-1-phenylhept-1-enyl)benzene
CID 173231724
[(Z)-4-methyl-1-phenyloct-3-en-1-yn-3-yl]benzene
CID 102375518

Frequently Asked Questions

What is the IUPAC name of (Z)-7-methyl-3-pentyl-4-phenyloct-3-en-5-yne-2,7-diol?
The IUPAC name of (Z)-7-methyl-3-pentyl-4-phenyloct-3-en-5-yne-2,7-diol (CID 46210116) is (Z)-7-methyl-3-pentyl-4-phenyloct-3-en-5-yne-2,7-diol.
What is the SMILES notation for (Z)-7-methyl-3-pentyl-4-phenyloct-3-en-5-yne-2,7-diol?
The canonical SMILES for (Z)-7-methyl-3-pentyl-4-phenyloct-3-en-5-yne-2,7-diol is CCCCC/C(=C(/C#CC(C)(C)O)c1ccccc1)C(C)O.
What is the InChIKey of (Z)-7-methyl-3-pentyl-4-phenyloct-3-en-5-yne-2,7-diol?
The InChIKey is WLALJEYVSQMPRP-VHEBQXMUSA-N. The full InChI is InChI=1S/C20H28O2/c1-5-6-8-13-18(16(2)21)19(14-15-20(3,4)22)17-11-9-7-10-12-17/h7,9-12,16,21-22H,5-6,8,13H2,1-4H3/b19-18+.
What are the key properties of (Z)-7-methyl-3-pentyl-4-phenyloct-3-en-5-yne-2,7-diol?
(Z)-7-methyl-3-pentyl-4-phenyloct-3-en-5-yne-2,7-diol has a molecular weight of 300.44 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-methyl-3-pentyl-4-phenyloct-3-en-5-yne-2,7-diol is sourced from PubChem (CID 46210116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).