1-[(3E)-hepta-1,3-dien-4-yl]cyclohepta-1,3,5-triene

C14H18 — CID 143348775

IUPAC1-[(3E)-hepta-1,3-dien-4-yl]cyclohepta-1,3,5-triene
SMILESC=C/C=C(\CCC)C1=CC=CC=CC1
InChIInChI=1S/C14H18/c1-3-9-13(10-4-2)14-11-7-5-6-8-12-14/h3,5-9,11H,1,4,10,12H2,2H3/b13-9+
InChIKeyBXSASRKAUFRWIV-UKTHLTGXSA-N
MW186.30 g/mol
LogP4.34
Rot. Bonds4

About 1-[(3E)-hepta-1,3-dien-4-yl]cyclohepta-1,3,5-triene

1-[(3E)-hepta-1,3-dien-4-yl]cyclohepta-1,3,5-triene (PubChem CID 143348775) has the molecular formula C14H18 and a molecular weight of 186.30 g/mol. Its IUPAC name is 1-[(3E)-hepta-1,3-dien-4-yl]cyclohepta-1,3,5-triene.

Molecular Properties

Compound Name1-[(3E)-hepta-1,3-dien-4-yl]cyclohepta-1,3,5-triene
PubChem CID143348775
Molecular FormulaC14H18
Molecular Weight186.30 g/mol
Exact Mass186.14
IUPAC Name1-[(3E)-hepta-1,3-dien-4-yl]cyclohepta-1,3,5-triene
SMILESC=C/C=C(\CCC)C1=CC=CC=CC1
InChIInChI=1S/C14H18/c1-3-9-13(10-4-2)14-11-7-5-6-8-12-14/h3,5-9,11H,1,4,10,12H2,2H3/b13-9+
InChIKeyBXSASRKAUFRWIV-UKTHLTGXSA-N
XLogP4.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.30
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[(3E)-hepta-1,3-dien-4-yl]cyclohexa-1,3-diene
CID 142474101
2-[(3Z)-hepta-1,3-dien-4-yl]-3-methylcyclohexa-1,3-diene
CID 176659804
2-[(3Z)-hepta-1,3-dien-4-yl]-4-methoxy-1-methylbenzene
CID 89339234
N-[(3E,6Z)-nona-1,3,6,8-tetraen-4-yl]cyclohepta-1,3,5-trien-1-amine
CID 129310419
(3Z)-hepta-1,3-dien-4-ol
CID 23128228
cyclohepta-1,3,5-trien-1-ylmethyl butanoate
CID 142997706
(4E)-4-(3-methylcyclopenten-1-yl)hepta-4,6-diene-1-thiol
CID 89228022
1-hept-6-enylcyclohepta-1,3,5-triene
CID 144531199
ethyl (2E)-2-[acetyloxy(cyclohepta-1,3,5-trien-1-yl)methylidene]-3-oxobutanoate
CID 10989901
N-cyclohepta-1,3,5-trien-1-yl-3-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylcyclohepta-1,3,5-trien-1-amine
CID 143402106
1-cyclohepta-1,3,5-trien-1-yl-N-ethylmethanimine
CID 143375200
(2E)-2-(2-methyl-5-propylphenyl)penta-2,4-dien-1-ol
CID 89354986

Frequently Asked Questions

What is the IUPAC name of 1-[(3E)-hepta-1,3-dien-4-yl]cyclohepta-1,3,5-triene?
The IUPAC name of 1-[(3E)-hepta-1,3-dien-4-yl]cyclohepta-1,3,5-triene (CID 143348775) is 1-[(3E)-hepta-1,3-dien-4-yl]cyclohepta-1,3,5-triene.
What is the SMILES notation for 1-[(3E)-hepta-1,3-dien-4-yl]cyclohepta-1,3,5-triene?
The canonical SMILES for 1-[(3E)-hepta-1,3-dien-4-yl]cyclohepta-1,3,5-triene is C=C/C=C(\CCC)C1=CC=CC=CC1.
What is the InChIKey of 1-[(3E)-hepta-1,3-dien-4-yl]cyclohepta-1,3,5-triene?
The InChIKey is BXSASRKAUFRWIV-UKTHLTGXSA-N. The full InChI is InChI=1S/C14H18/c1-3-9-13(10-4-2)14-11-7-5-6-8-12-14/h3,5-9,11H,1,4,10,12H2,2H3/b13-9+.
What are the key properties of 1-[(3E)-hepta-1,3-dien-4-yl]cyclohepta-1,3,5-triene?
1-[(3E)-hepta-1,3-dien-4-yl]cyclohepta-1,3,5-triene has a molecular weight of 186.30 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E)-hepta-1,3-dien-4-yl]cyclohepta-1,3,5-triene is sourced from PubChem (CID 143348775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).