[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]oxymethylbenzene

C16H20O — CID 145085704

IUPAC[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]oxymethylbenzene
SMILESC=C(C)/C=C(\C=C(C)C)OCc1ccccc1
InChIInChI=1S/C16H20O/c1-13(2)10-16(11-14(3)4)17-12-15-8-6-5-7-9-15/h5-11H,1,12H2,2-4H3/b16-10+
InChIKeyDHJDRFHAIVPSTH-MHWRWJLKSA-N
MW228.33 g/mol
LogP4.63
Rot. Bonds5

About [(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]oxymethylbenzene

[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]oxymethylbenzene (PubChem CID 145085704) has the molecular formula C16H20O and a molecular weight of 228.33 g/mol. Its IUPAC name is [(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]oxymethylbenzene.

Molecular Properties

Compound Name[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]oxymethylbenzene
PubChem CID145085704
Molecular FormulaC16H20O
Molecular Weight228.33 g/mol
Exact Mass228.15
IUPAC Name[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]oxymethylbenzene
SMILESC=C(C)/C=C(\C=C(C)C)OCc1ccccc1
InChIInChI=1S/C16H20O/c1-13(2)10-16(11-14(3)4)17-12-15-8-6-5-7-9-15/h5-11H,1,12H2,2-4H3/b16-10+
InChIKeyDHJDRFHAIVPSTH-MHWRWJLKSA-N
XLogP4.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

4-methylpenta-1,3-dien-2-yloxymethylbenzene
CID 143601127
3-phenylmethoxybut-2-en-2-yloxymethylbenzene
CID 86006666
ethane;ethyl (Z)-4-oxo-3-phenylmethoxybut-2-enoate;prop-1-en-2-amine
CID 143914934
(Z)-2-phenylmethoxybut-2-enal
CID 155092165
dibenzyl (E)-2-methyl-4-methylidenepent-2-enedioate
CID 166766307
(Z)-3-phenylmethoxybut-2-enoic acid
CID 101194164
[(3E)-2-phenylmethoxypenta-1,3-dien-3-yl]oxymethylbenzene
CID 134286025
benzyl 2-methylprop-2-enoate;hydrofluoride
CID 161313656
benzyl 3-methylpent-2-enoate
CID 123956810
benzyl acetate
CID 8785
2-phenylmethoxyprop-2-enenitrile
CID 23172777
benzyl (Z)-3-(dimethylamino)but-2-enoate
CID 139616986

Frequently Asked Questions

What is the IUPAC name of [(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]oxymethylbenzene?
The IUPAC name of [(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]oxymethylbenzene (CID 145085704) is [(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]oxymethylbenzene.
What is the SMILES notation for [(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]oxymethylbenzene?
The canonical SMILES for [(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]oxymethylbenzene is C=C(C)/C=C(\C=C(C)C)OCc1ccccc1.
What is the InChIKey of [(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]oxymethylbenzene?
The InChIKey is DHJDRFHAIVPSTH-MHWRWJLKSA-N. The full InChI is InChI=1S/C16H20O/c1-13(2)10-16(11-14(3)4)17-12-15-8-6-5-7-9-15/h5-11H,1,12H2,2-4H3/b16-10+.
What are the key properties of [(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]oxymethylbenzene?
[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]oxymethylbenzene has a molecular weight of 228.33 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]oxymethylbenzene is sourced from PubChem (CID 145085704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).