4-(1-phenylmethoxyethylidene)hept-5-ene-1,2-diol

C16H22O3 — CID 123340482

IUPAC4-(1-phenylmethoxyethylidene)hept-5-ene-1,2-diol
SMILESCC=CC(CC(O)CO)=C(C)OCc1ccccc1
InChIInChI=1S/C16H22O3/c1-3-7-15(10-16(18)11-17)13(2)19-12-14-8-5-4-6-9-14/h3-9,16-18H,10-12H2,1-2H3
InChIKeyNLEVLNWIQBQXDW-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.80
Rot. Bonds7

About 4-(1-phenylmethoxyethylidene)hept-5-ene-1,2-diol

4-(1-phenylmethoxyethylidene)hept-5-ene-1,2-diol (PubChem CID 123340482) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 4-(1-phenylmethoxyethylidene)hept-5-ene-1,2-diol.

Molecular Properties

Compound Name4-(1-phenylmethoxyethylidene)hept-5-ene-1,2-diol
PubChem CID123340482
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name4-(1-phenylmethoxyethylidene)hept-5-ene-1,2-diol
SMILESCC=CC(CC(O)CO)=C(C)OCc1ccccc1
InChIInChI=1S/C16H22O3/c1-3-7-15(10-16(18)11-17)13(2)19-12-14-8-5-4-6-9-14/h3-9,16-18H,10-12H2,1-2H3
InChIKeyNLEVLNWIQBQXDW-UHFFFAOYSA-N
XLogP2.80
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-phenylmethoxybut-2-en-2-yloxymethylbenzene
CID 86006666
benzyl (E)-but-2-enoate
CID 5356259
(Z)-5,6-dihydroxy-2,3-bis(phenylmethoxy)hex-2-enoic acid
CID 144596973
1-phenylmethoxyethanol;propane-1,2,3-triol
CID 157415371
dibenzyl 3-hydroxypentanedioate
CID 23067924
(E)-3-methyl-1-phenylmethoxybut-1-en-1-ol
CID 15837583
benzyl N-(2,3-dihydroxypropyl)-N-ethylcarbamate
CID 139796649
3-hydroxy-4-oxo-4-phenylmethoxybutanoic acid
CID 14585849
CID 172760983
CID 172760983
benzyl 2-(2,3-dihydroxypropylsulfinyl)propanoate
CID 123117580
benzyl (3S)-3-hydroxypentanoate
CID 131888436
benzyl (2R)-3-hydroxy-2-methylpropanoate
CID 102381310

Frequently Asked Questions

What is the IUPAC name of 4-(1-phenylmethoxyethylidene)hept-5-ene-1,2-diol?
The IUPAC name of 4-(1-phenylmethoxyethylidene)hept-5-ene-1,2-diol (CID 123340482) is 4-(1-phenylmethoxyethylidene)hept-5-ene-1,2-diol.
What is the SMILES notation for 4-(1-phenylmethoxyethylidene)hept-5-ene-1,2-diol?
The canonical SMILES for 4-(1-phenylmethoxyethylidene)hept-5-ene-1,2-diol is CC=CC(CC(O)CO)=C(C)OCc1ccccc1.
What is the InChIKey of 4-(1-phenylmethoxyethylidene)hept-5-ene-1,2-diol?
The InChIKey is NLEVLNWIQBQXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-3-7-15(10-16(18)11-17)13(2)19-12-14-8-5-4-6-9-14/h3-9,16-18H,10-12H2,1-2H3.
What are the key properties of 4-(1-phenylmethoxyethylidene)hept-5-ene-1,2-diol?
4-(1-phenylmethoxyethylidene)hept-5-ene-1,2-diol has a molecular weight of 262.35 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-phenylmethoxyethylidene)hept-5-ene-1,2-diol is sourced from PubChem (CID 123340482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).