ethane;2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-prop-1-en-2-ylpyridine;1-methyl-3-prop-1-en-2-ylbenzene

C27H35N — CID 142200596

IUPACethane;2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-prop-1-en-2-ylpyridine;1-methyl-3-prop-1-en-2-ylbenzene
SMILESC=C(C)c1cccc(C)c1.C=C(C)c1ccnc(C(=C)/C=C\C=C/C)c1.CC
InChIInChI=1S/C15H17N.C10H12.C2H6/c1-5-6-7-8-13(4)15-11-14(12(2)3)9-10-16-15;1-8(2)10-6-4-5-9(3)7-10;1-2/h5-11H,2,4H2,1,3H3;4-7H,1H2,2-3H3;1-2H3/b6-5-,8-7-;;
InChIKeyYTDYNXQZHMGAAX-SVHZMUBJSA-N
MW373.58 g/mol
LogP8.31
Rot. Bonds5

About ethane;2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-prop-1-en-2-ylpyridine;1-methyl-3-prop-1-en-2-ylbenzene

ethane;2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-prop-1-en-2-ylpyridine;1-methyl-3-prop-1-en-2-ylbenzene (PubChem CID 142200596) has the molecular formula C27H35N and a molecular weight of 373.58 g/mol. Its IUPAC name is ethane;2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-prop-1-en-2-ylpyridine;1-methyl-3-prop-1-en-2-ylbenzene.

Molecular Properties

Compound Nameethane;2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-prop-1-en-2-ylpyridine;1-methyl-3-prop-1-en-2-ylbenzene
PubChem CID142200596
Molecular FormulaC27H35N
Molecular Weight373.58 g/mol
Exact Mass373.28
IUPAC Nameethane;2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-prop-1-en-2-ylpyridine;1-methyl-3-prop-1-en-2-ylbenzene
SMILESC=C(C)c1cccc(C)c1.C=C(C)c1ccnc(C(=C)/C=C\C=C/C)c1.CC
InChIInChI=1S/C15H17N.C10H12.C2H6/c1-5-6-7-8-13(4)15-11-14(12(2)3)9-10-16-15;1-8(2)10-6-4-5-9(3)7-10;1-2/h5-11H,2,4H2,1,3H3;4-7H,1H2,2-3H3;1-2H3/b6-5-,8-7-;;
InChIKeyYTDYNXQZHMGAAX-SVHZMUBJSA-N
XLogP8.31
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.58
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-prop-1-en-2-ylpyridine;1-methyl-3-prop-1-en-2-ylbenzene?
The IUPAC name of ethane;2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-prop-1-en-2-ylpyridine;1-methyl-3-prop-1-en-2-ylbenzene (CID 142200596) is ethane;2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-prop-1-en-2-ylpyridine;1-methyl-3-prop-1-en-2-ylbenzene.
What is the SMILES notation for ethane;2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-prop-1-en-2-ylpyridine;1-methyl-3-prop-1-en-2-ylbenzene?
The canonical SMILES for ethane;2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-prop-1-en-2-ylpyridine;1-methyl-3-prop-1-en-2-ylbenzene is C=C(C)c1cccc(C)c1.C=C(C)c1ccnc(C(=C)/C=C\C=C/C)c1.CC.
What is the InChIKey of ethane;2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-prop-1-en-2-ylpyridine;1-methyl-3-prop-1-en-2-ylbenzene?
The InChIKey is YTDYNXQZHMGAAX-SVHZMUBJSA-N. The full InChI is InChI=1S/C15H17N.C10H12.C2H6/c1-5-6-7-8-13(4)15-11-14(12(2)3)9-10-16-15;1-8(2)10-6-4-5-9(3)7-10;1-2/h5-11H,2,4H2,1,3H3;4-7H,1H2,2-3H3;1-2H3/b6-5-,8-7-;;.
What are the key properties of ethane;2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-prop-1-en-2-ylpyridine;1-methyl-3-prop-1-en-2-ylbenzene?
ethane;2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-prop-1-en-2-ylpyridine;1-methyl-3-prop-1-en-2-ylbenzene has a molecular weight of 373.58 g/mol, XLogP of 8.31, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-prop-1-en-2-ylpyridine;1-methyl-3-prop-1-en-2-ylbenzene is sourced from PubChem (CID 142200596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).