[(1E,3S,4R,5R)-3,5-dimethoxy-4,6-dimethylhepta-1,6-dienyl]benzene

C17H24O2 — CID 101250829

IUPAC[(1E,3S,4R,5R)-3,5-dimethoxy-4,6-dimethylhepta-1,6-dienyl]benzene
SMILESC=C(C)[C@H](OC)[C@H](C)[C@H](/C=C/c1ccccc1)OC
InChIInChI=1S/C17H24O2/c1-13(2)17(19-5)14(3)16(18-4)12-11-15-9-7-6-8-10-15/h6-12,14,16-17H,1H2,2-5H3/b12-11+/t14-,16+,17+/m1/s1
InChIKeyBNMSVPOTCHGMMY-HYJDGZGDSA-N
MW260.38 g/mol
LogP3.94
Rot. Bonds7

About [(1E,3S,4R,5R)-3,5-dimethoxy-4,6-dimethylhepta-1,6-dienyl]benzene

[(1E,3S,4R,5R)-3,5-dimethoxy-4,6-dimethylhepta-1,6-dienyl]benzene (PubChem CID 101250829) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is [(1E,3S,4R,5R)-3,5-dimethoxy-4,6-dimethylhepta-1,6-dienyl]benzene.

Molecular Properties

Compound Name[(1E,3S,4R,5R)-3,5-dimethoxy-4,6-dimethylhepta-1,6-dienyl]benzene
PubChem CID101250829
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name[(1E,3S,4R,5R)-3,5-dimethoxy-4,6-dimethylhepta-1,6-dienyl]benzene
SMILESC=C(C)[C@H](OC)[C@H](C)[C@H](/C=C/c1ccccc1)OC
InChIInChI=1S/C17H24O2/c1-13(2)17(19-5)14(3)16(18-4)12-11-15-9-7-6-8-10-15/h6-12,14,16-17H,1H2,2-5H3/b12-11+/t14-,16+,17+/m1/s1
InChIKeyBNMSVPOTCHGMMY-HYJDGZGDSA-N
XLogP3.94
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoic acid
CID 11256882
(2Z,6E)-3,5-dimethoxy-4-methyl-7-phenylhepta-2,6-dienoic acid
CID 22000934
[(Z,3S,4R)-4-methoxy-3-methylpent-1-enyl]benzene
CID 102252703
(4-methyl-1-phenylpent-1-en-3-yl) 2-methylprop-2-enoate
CID 68791034
(E,3R,4S)-5,5-dimethoxy-4-methyl-1-phenylpent-1-en-3-ol
CID 102022397
(2E,4S,5R,6E)-3,5-dimethoxy-4-methyl-7-phenylhepta-2,6-dienamide
CID 70268630
methyl (E,2E,3R,4S)-4-methoxy-2-(methoxymethylidene)-3-methyl-6-phenylhex-5-enoate
CID 132607498
(Z,2R)-4-phenylbut-3-en-2-ol
CID 11457765
(3-bromo-3-methoxyprop-1-enyl)benzene
CID 118936577
trimethyl(2-phenylethenyl)phosphanium
CID 69015838
(E)-2-methoxy-4-phenylbut-3-enoic acid
CID 11217749
[(E)-4,4-difluoro-3-methylbut-1-enyl]benzene
CID 132509961

Frequently Asked Questions

What is the IUPAC name of [(1E,3S,4R,5R)-3,5-dimethoxy-4,6-dimethylhepta-1,6-dienyl]benzene?
The IUPAC name of [(1E,3S,4R,5R)-3,5-dimethoxy-4,6-dimethylhepta-1,6-dienyl]benzene (CID 101250829) is [(1E,3S,4R,5R)-3,5-dimethoxy-4,6-dimethylhepta-1,6-dienyl]benzene.
What is the SMILES notation for [(1E,3S,4R,5R)-3,5-dimethoxy-4,6-dimethylhepta-1,6-dienyl]benzene?
The canonical SMILES for [(1E,3S,4R,5R)-3,5-dimethoxy-4,6-dimethylhepta-1,6-dienyl]benzene is C=C(C)[C@H](OC)[C@H](C)[C@H](/C=C/c1ccccc1)OC.
What is the InChIKey of [(1E,3S,4R,5R)-3,5-dimethoxy-4,6-dimethylhepta-1,6-dienyl]benzene?
The InChIKey is BNMSVPOTCHGMMY-HYJDGZGDSA-N. The full InChI is InChI=1S/C17H24O2/c1-13(2)17(19-5)14(3)16(18-4)12-11-15-9-7-6-8-10-15/h6-12,14,16-17H,1H2,2-5H3/b12-11+/t14-,16+,17+/m1/s1.
What are the key properties of [(1E,3S,4R,5R)-3,5-dimethoxy-4,6-dimethylhepta-1,6-dienyl]benzene?
[(1E,3S,4R,5R)-3,5-dimethoxy-4,6-dimethylhepta-1,6-dienyl]benzene has a molecular weight of 260.38 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3S,4R,5R)-3,5-dimethoxy-4,6-dimethylhepta-1,6-dienyl]benzene is sourced from PubChem (CID 101250829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).