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

C20H22O — CID 143060340

IUPAC2-[(3E)-2,6-dimethylhepta-1,3,5-trien-3-yl]-6-methoxynaphthalene
SMILESC=C(C)/C(=C\C=C(C)C)c1ccc2cc(OC)ccc2c1
InChIInChI=1S/C20H22O/c1-14(2)6-11-20(15(3)4)18-8-7-17-13-19(21-5)10-9-16(17)12-18/h6-13H,3H2,1-2,4-5H3/b20-11+
InChIKeySLWRADBQGIWJIZ-RGVLZGJSSA-N
MW278.39 g/mol
LogP5.77
Rot. Bonds4

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

2-[(3E)-2,6-dimethylhepta-1,3,5-trien-3-yl]-6-methoxynaphthalene (PubChem CID 143060340) has the molecular formula C20H22O and a molecular weight of 278.39 g/mol. Its IUPAC name is 2-[(3E)-2,6-dimethylhepta-1,3,5-trien-3-yl]-6-methoxynaphthalene.

Molecular Properties

Compound Name2-[(3E)-2,6-dimethylhepta-1,3,5-trien-3-yl]-6-methoxynaphthalene
PubChem CID143060340
Molecular FormulaC20H22O
Molecular Weight278.39 g/mol
Exact Mass278.17
IUPAC Name2-[(3E)-2,6-dimethylhepta-1,3,5-trien-3-yl]-6-methoxynaphthalene
SMILESC=C(C)/C(=C\C=C(C)C)c1ccc2cc(OC)ccc2c1
InChIInChI=1S/C20H22O/c1-14(2)6-11-20(15(3)4)18-8-7-17-13-19(21-5)10-9-16(17)12-18/h6-13H,3H2,1-2,4-5H3/b20-11+
InChIKeySLWRADBQGIWJIZ-RGVLZGJSSA-N
XLogP5.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.39
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(6-methoxynaphthalen-2-yl)but-3-en-2-one
CID 142826310
(Z)-3-(6-methoxynaphthalen-2-yl)but-2-enal
CID 42611332
(6-methoxynaphthalen-2-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 66477818
3-(6-methoxynaphthalen-2-yl)but-2-enenitrile
CID 76913798
2,2,2-trifluoro-1-(6-methoxynaphthalen-2-yl)ethanone
CID 24726833
4-(6-methoxynaphthalene-2-carbonyl)benzoic acid
CID 70129561
1-[4-(6-methoxynaphthalen-2-yl)phenyl]ethanone;1-(4-methoxyphenyl)ethanone
CID 91415101
(Z)-3-(6-methoxynaphthalen-2-yl)-2,2-dimethylpent-3-enoic acid
CID 21354869
6-methoxy-N-methylnaphthalene-2-carbohydrazide
CID 116845699
[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl]azanium chloride
CID 141138578
(6-acetylnaphthalen-2-yl) 4-methoxybenzoate
CID 59109365
1,5-bis(6-methoxynaphthalen-2-yl)-3-[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl]pentane-1,5-dione
CID 10793824

Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-2,6-dimethylhepta-1,3,5-trien-3-yl]-6-methoxynaphthalene?
The IUPAC name of 2-[(3E)-2,6-dimethylhepta-1,3,5-trien-3-yl]-6-methoxynaphthalene (CID 143060340) is 2-[(3E)-2,6-dimethylhepta-1,3,5-trien-3-yl]-6-methoxynaphthalene.
What is the SMILES notation for 2-[(3E)-2,6-dimethylhepta-1,3,5-trien-3-yl]-6-methoxynaphthalene?
The canonical SMILES for 2-[(3E)-2,6-dimethylhepta-1,3,5-trien-3-yl]-6-methoxynaphthalene is C=C(C)/C(=C\C=C(C)C)c1ccc2cc(OC)ccc2c1.
What is the InChIKey of 2-[(3E)-2,6-dimethylhepta-1,3,5-trien-3-yl]-6-methoxynaphthalene?
The InChIKey is SLWRADBQGIWJIZ-RGVLZGJSSA-N. The full InChI is InChI=1S/C20H22O/c1-14(2)6-11-20(15(3)4)18-8-7-17-13-19(21-5)10-9-16(17)12-18/h6-13H,3H2,1-2,4-5H3/b20-11+.
What are the key properties of 2-[(3E)-2,6-dimethylhepta-1,3,5-trien-3-yl]-6-methoxynaphthalene?
2-[(3E)-2,6-dimethylhepta-1,3,5-trien-3-yl]-6-methoxynaphthalene has a molecular weight of 278.39 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-2,6-dimethylhepta-1,3,5-trien-3-yl]-6-methoxynaphthalene is sourced from PubChem (CID 143060340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).