4-[(E)-hept-2-enyl]-5-[(E)-3-hydroxy-4-(3-methylphenoxy)but-1-enyl]oxolan-3-ol

C22H32O4 — CID 18718299

IUPAC4-[(E)-hept-2-enyl]-5-[(E)-3-hydroxy-4-(3-methylphenoxy)but-1-enyl]oxolan-3-ol
SMILESCCCC/C=C/CC1C(O)COC1/C=C/C(O)COc1cccc(C)c1
InChIInChI=1S/C22H32O4/c1-3-4-5-6-7-11-20-21(24)16-26-22(20)13-12-18(23)15-25-19-10-8-9-17(2)14-19/h6-10,12-14,18,20-24H,3-5,11,15-16H2,1-2H3/b7-6+,13-12+
InChIKeyOMWWBTAFSWFZBF-GYIPPJPDSA-N
MW360.49 g/mol
LogP3.80
Rot. Bonds10

About 4-[(E)-hept-2-enyl]-5-[(E)-3-hydroxy-4-(3-methylphenoxy)but-1-enyl]oxolan-3-ol

4-[(E)-hept-2-enyl]-5-[(E)-3-hydroxy-4-(3-methylphenoxy)but-1-enyl]oxolan-3-ol (PubChem CID 18718299) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is 4-[(E)-hept-2-enyl]-5-[(E)-3-hydroxy-4-(3-methylphenoxy)but-1-enyl]oxolan-3-ol.

Molecular Properties

Compound Name4-[(E)-hept-2-enyl]-5-[(E)-3-hydroxy-4-(3-methylphenoxy)but-1-enyl]oxolan-3-ol
PubChem CID18718299
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name4-[(E)-hept-2-enyl]-5-[(E)-3-hydroxy-4-(3-methylphenoxy)but-1-enyl]oxolan-3-ol
SMILESCCCC/C=C/CC1C(O)COC1/C=C/C(O)COc1cccc(C)c1
InChIInChI=1S/C22H32O4/c1-3-4-5-6-7-11-20-21(24)16-26-22(20)13-12-18(23)15-25-19-10-8-9-17(2)14-19/h6-10,12-14,18,20-24H,3-5,11,15-16H2,1-2H3/b7-6+,13-12+
InChIKeyOMWWBTAFSWFZBF-GYIPPJPDSA-N
XLogP3.80
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(3R,4R,5R)-4-[(Z)-hept-2-enyl]-5-[(E,3R)-3-hydroxy-4-(3-methylphenoxy)but-1-enyl]pyrrolidin-3-ol
CID 59951921
(E)-7-[(1R,2S)-2-hydroxy-5-[(E,3R)-3-hydroxy-4-(3-methylphenoxy)but-1-enyl]cyclopentyl]hept-5-enoic acid
CID 58218958
7-[(1R,2S)-2-hydroxy-5-[3-hydroxy-4-(3-methylphenoxy)but-1-enyl]cyclopentyl]hept-5-enoic acid
CID 123430981
4-fluoro-2-[(E)-hept-3-enyl]-3-[(E)-3-hydroxy-4-(3-methylphenoxy)but-1-enyl]cyclopentan-1-ol
CID 22951145
4-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-5-oct-2-enylcyclopentane-1,3-diol
CID 123508155
propan-2-yl 8-[2-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-4-hydroxyoxolan-3-yl]oct-5-enoate
CID 75010332
propan-2-yl 7-[(2R,3R,4R)-2-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-4-methoxyoxolan-3-yl]hept-5-enoate
CID 57072356
trans-(4R,5R)-4-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-(7-hydroxyhept-2-enyl)cyclopentane-1,3-diol
CID 91440427
4-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-(7-hydroxy-7-methoxyhept-2-enyl)cyclopentane-1,3-diol
CID 123827061
(E)-7-[(1S,2S,3S,5R)-2-[(E,3S)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 102056227
(E)-7-[(1S,2R,3S,5R)-2-[(E,3S)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 124545003
7-[(1R,2R,3R,5S)-2-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 68614225

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-hept-2-enyl]-5-[(E)-3-hydroxy-4-(3-methylphenoxy)but-1-enyl]oxolan-3-ol?
The IUPAC name of 4-[(E)-hept-2-enyl]-5-[(E)-3-hydroxy-4-(3-methylphenoxy)but-1-enyl]oxolan-3-ol (CID 18718299) is 4-[(E)-hept-2-enyl]-5-[(E)-3-hydroxy-4-(3-methylphenoxy)but-1-enyl]oxolan-3-ol.
What is the SMILES notation for 4-[(E)-hept-2-enyl]-5-[(E)-3-hydroxy-4-(3-methylphenoxy)but-1-enyl]oxolan-3-ol?
The canonical SMILES for 4-[(E)-hept-2-enyl]-5-[(E)-3-hydroxy-4-(3-methylphenoxy)but-1-enyl]oxolan-3-ol is CCCC/C=C/CC1C(O)COC1/C=C/C(O)COc1cccc(C)c1.
What is the InChIKey of 4-[(E)-hept-2-enyl]-5-[(E)-3-hydroxy-4-(3-methylphenoxy)but-1-enyl]oxolan-3-ol?
The InChIKey is OMWWBTAFSWFZBF-GYIPPJPDSA-N. The full InChI is InChI=1S/C22H32O4/c1-3-4-5-6-7-11-20-21(24)16-26-22(20)13-12-18(23)15-25-19-10-8-9-17(2)14-19/h6-10,12-14,18,20-24H,3-5,11,15-16H2,1-2H3/b7-6+,13-12+.
What are the key properties of 4-[(E)-hept-2-enyl]-5-[(E)-3-hydroxy-4-(3-methylphenoxy)but-1-enyl]oxolan-3-ol?
4-[(E)-hept-2-enyl]-5-[(E)-3-hydroxy-4-(3-methylphenoxy)but-1-enyl]oxolan-3-ol has a molecular weight of 360.49 g/mol, XLogP of 3.80, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-hept-2-enyl]-5-[(E)-3-hydroxy-4-(3-methylphenoxy)but-1-enyl]oxolan-3-ol is sourced from PubChem (CID 18718299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).