ethane;(1S,3R)-1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-3-methyl-1,2,3,4-tetrahydronaphthalene

C28H38 — CID 166479860

IUPACethane;(1S,3R)-1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-3-methyl-1,2,3,4-tetrahydronaphthalene
SMILESC=C/C=C(\C=C/C)c1cccc([C@@H]2C[C@@H](C)Cc3ccccc32)c1.CC.CC
InChIInChI=1S/C24H26.2C2H6/c1-4-9-19(10-5-2)20-12-8-13-22(17-20)24-16-18(3)15-21-11-6-7-14-23(21)24;2*1-2/h4-14,17-18,24H,1,15-16H2,2-3H3;2*1-2H3/b10-5-,19-9+;;/t18-,24-;;/m0../s1
InChIKeyVSYNSDIZAABHRL-FTMVOHFXSA-N
MW374.61 g/mol
LogP8.60
Rot. Bonds4

About ethane;(1S,3R)-1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-3-methyl-1,2,3,4-tetrahydronaphthalene

ethane;(1S,3R)-1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-3-methyl-1,2,3,4-tetrahydronaphthalene (PubChem CID 166479860) has the molecular formula C28H38 and a molecular weight of 374.61 g/mol. Its IUPAC name is ethane;(1S,3R)-1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-3-methyl-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Nameethane;(1S,3R)-1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-3-methyl-1,2,3,4-tetrahydronaphthalene
PubChem CID166479860
Molecular FormulaC28H38
Molecular Weight374.61 g/mol
Exact Mass374.30
IUPAC Nameethane;(1S,3R)-1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-3-methyl-1,2,3,4-tetrahydronaphthalene
SMILESC=C/C=C(\C=C/C)c1cccc([C@@H]2C[C@@H](C)Cc3ccccc32)c1.CC.CC
InChIInChI=1S/C24H26.2C2H6/c1-4-9-19(10-5-2)20-12-8-13-22(17-20)24-16-18(3)15-21-11-6-7-14-23(21)24;2*1-2/h4-14,17-18,24H,1,15-16H2,2-3H3;2*1-2H3/b10-5-,19-9+;;/t18-,24-;;/m0../s1
InChIKeyVSYNSDIZAABHRL-FTMVOHFXSA-N
XLogP8.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.61
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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;(1S,3R)-1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-3-methyl-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of ethane;(1S,3R)-1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-3-methyl-1,2,3,4-tetrahydronaphthalene (CID 166479860) is ethane;(1S,3R)-1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-3-methyl-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for ethane;(1S,3R)-1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-3-methyl-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for ethane;(1S,3R)-1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-3-methyl-1,2,3,4-tetrahydronaphthalene is C=C/C=C(\C=C/C)c1cccc([C@@H]2C[C@@H](C)Cc3ccccc32)c1.CC.CC.
What is the InChIKey of ethane;(1S,3R)-1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-3-methyl-1,2,3,4-tetrahydronaphthalene?
The InChIKey is VSYNSDIZAABHRL-FTMVOHFXSA-N. The full InChI is InChI=1S/C24H26.2C2H6/c1-4-9-19(10-5-2)20-12-8-13-22(17-20)24-16-18(3)15-21-11-6-7-14-23(21)24;2*1-2/h4-14,17-18,24H,1,15-16H2,2-3H3;2*1-2H3/b10-5-,19-9+;;/t18-,24-;;/m0../s1.
What are the key properties of ethane;(1S,3R)-1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-3-methyl-1,2,3,4-tetrahydronaphthalene?
ethane;(1S,3R)-1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-3-methyl-1,2,3,4-tetrahydronaphthalene has a molecular weight of 374.61 g/mol, XLogP of 8.60, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1S,3R)-1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-3-methyl-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 166479860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).