[(3E,5E,7Z)-6-(cyclopropylmethoxy)-2-methylnona-3,5,7-trien-2-yl]benzene;ethane

C22H32O — CID 143317310

IUPAC[(3E,5E,7Z)-6-(cyclopropylmethoxy)-2-methylnona-3,5,7-trien-2-yl]benzene;ethane
SMILESC/C=C\C(=C/C=C/C(C)(C)c1ccccc1)OCC1CC1.CC
InChIInChI=1S/C20H26O.C2H6/c1-4-9-19(21-16-17-13-14-17)12-8-15-20(2,3)18-10-6-5-7-11-18;1-2/h4-12,15,17H,13-14,16H2,1-3H3;1-2H3/b9-4-,15-8+,19-12+;
InChIKeyLLVKIJUGQHFDMS-UAPJOFNRSA-N
MW312.50 g/mol
LogP6.43
Rot. Bonds7

About [(3E,5E,7Z)-6-(cyclopropylmethoxy)-2-methylnona-3,5,7-trien-2-yl]benzene;ethane

[(3E,5E,7Z)-6-(cyclopropylmethoxy)-2-methylnona-3,5,7-trien-2-yl]benzene;ethane (PubChem CID 143317310) has the molecular formula C22H32O and a molecular weight of 312.50 g/mol. Its IUPAC name is [(3E,5E,7Z)-6-(cyclopropylmethoxy)-2-methylnona-3,5,7-trien-2-yl]benzene;ethane.

Molecular Properties

Compound Name[(3E,5E,7Z)-6-(cyclopropylmethoxy)-2-methylnona-3,5,7-trien-2-yl]benzene;ethane
PubChem CID143317310
Molecular FormulaC22H32O
Molecular Weight312.50 g/mol
Exact Mass312.25
IUPAC Name[(3E,5E,7Z)-6-(cyclopropylmethoxy)-2-methylnona-3,5,7-trien-2-yl]benzene;ethane
SMILESC/C=C\C(=C/C=C/C(C)(C)c1ccccc1)OCC1CC1.CC
InChIInChI=1S/C20H26O.C2H6/c1-4-9-19(21-16-17-13-14-17)12-8-15-20(2,3)18-10-6-5-7-11-18;1-2/h4-12,15,17H,13-14,16H2,1-3H3;1-2H3/b9-4-,15-8+,19-12+;
InChIKeyLLVKIJUGQHFDMS-UAPJOFNRSA-N
XLogP6.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.50
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(Z)-2-methylpent-3-en-2-yl]benzene
CID 154027835
cyclopropylmethyl (E)-but-2-enoate
CID 15625753
cyclohexylmethyl 2-hydroxy-2,2-diphenylacetate
CID 7191546
1-N-(cyclopropylmethyl)-2-phenylpropane-1,2-diamine
CID 62487396
ethane;[(3E)-2-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]benzene
CID 142223865
formaldehyde;4-[4-[(5E,7Z)-6-(2-hydroxycyclohexyl)oxy-2-methylnona-3,5,7-trien-2-yl]phenoxy]hexan-3-yl 2-methylprop-2-enoate;methane;2-methylprop-1-ene
CID 143704962
(E)-N-(1-hydroxy-2-phenylpropan-2-yl)but-2-enamide
CID 105057886
2-amino-3-(cyclopropylmethoxy)-2-phenylpropan-1-ol
CID 64804277
ethane;[(3E,5Z)-3-ethenyl-2-phenylhepta-3,5-dien-2-yl]benzene
CID 163276575
3-(cyclopropylmethoxy)-3-oxo-2-phenylpropanoic acid
CID 129239144
[4-[(2-methylbenzoyl)oxymethyl]cyclohexyl]methyl 2-methylbenzoate
CID 18407926
cyclohexylmethyl (2S)-2-amino-2-methyl-3-phenylpropanoate;hydrochloride
CID 162724550

Frequently Asked Questions

What is the IUPAC name of [(3E,5E,7Z)-6-(cyclopropylmethoxy)-2-methylnona-3,5,7-trien-2-yl]benzene;ethane?
The IUPAC name of [(3E,5E,7Z)-6-(cyclopropylmethoxy)-2-methylnona-3,5,7-trien-2-yl]benzene;ethane (CID 143317310) is [(3E,5E,7Z)-6-(cyclopropylmethoxy)-2-methylnona-3,5,7-trien-2-yl]benzene;ethane.
What is the SMILES notation for [(3E,5E,7Z)-6-(cyclopropylmethoxy)-2-methylnona-3,5,7-trien-2-yl]benzene;ethane?
The canonical SMILES for [(3E,5E,7Z)-6-(cyclopropylmethoxy)-2-methylnona-3,5,7-trien-2-yl]benzene;ethane is C/C=C\C(=C/C=C/C(C)(C)c1ccccc1)OCC1CC1.CC.
What is the InChIKey of [(3E,5E,7Z)-6-(cyclopropylmethoxy)-2-methylnona-3,5,7-trien-2-yl]benzene;ethane?
The InChIKey is LLVKIJUGQHFDMS-UAPJOFNRSA-N. The full InChI is InChI=1S/C20H26O.C2H6/c1-4-9-19(21-16-17-13-14-17)12-8-15-20(2,3)18-10-6-5-7-11-18;1-2/h4-12,15,17H,13-14,16H2,1-3H3;1-2H3/b9-4-,15-8+,19-12+;.
What are the key properties of [(3E,5E,7Z)-6-(cyclopropylmethoxy)-2-methylnona-3,5,7-trien-2-yl]benzene;ethane?
[(3E,5E,7Z)-6-(cyclopropylmethoxy)-2-methylnona-3,5,7-trien-2-yl]benzene;ethane has a molecular weight of 312.50 g/mol, XLogP of 6.43, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,5E,7Z)-6-(cyclopropylmethoxy)-2-methylnona-3,5,7-trien-2-yl]benzene;ethane is sourced from PubChem (CID 143317310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).