1-methyl-3-(2,4,4-trimethylpentoxy)benzene;(4E,7E)-pentadeca-4,7-diene;pentadecane;(4E,7E)-pentadeca-1,4,7-triene;(E)-pentadec-7-ene

C75H140O — CID 163995198

IUPAC1-methyl-3-(2,4,4-trimethylpentoxy)benzene;(4E,7E)-pentadeca-4,7-diene;pentadecane;(4E,7E)-pentadeca-1,4,7-triene;(E)-pentadec-7-ene
SMILESC=CC/C=C/C/C=C/CCCCCCC.CCC/C=C/C/C=C/CCCCCCC.CCCCCC/C=C/CCCCCCC.CCCCCCCCCCCCCCC.Cc1cccc(OCC(C)CC(C)(C)C)c1
InChIInChI=1S/C15H24O.C15H32.C15H30.C15H28.C15H26/c1-12-7-6-8-14(9-12)16-11-13(2)10-15(3,4)5;4*1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h6-9,13H,10-11H2,1-5H3;3-15H2,1-2H3;13,15H,3-12,14H2,1-2H3;7,9,13,15H,3-6,8,10-12,14H2,1-2H3;3,7,9,13,15H,1,4-6,8,10-12,14H2,2H3/b;;15-13+;2*9-7+,15-13+
InChIKeyUEBVRVLIPUIYLK-OXDSJQGXSA-N
MW1057.94 g/mol
LogP27.49
Rot. Bonds47

About 1-methyl-3-(2,4,4-trimethylpentoxy)benzene;(4E,7E)-pentadeca-4,7-diene;pentadecane;(4E,7E)-pentadeca-1,4,7-triene;(E)-pentadec-7-ene

1-methyl-3-(2,4,4-trimethylpentoxy)benzene;(4E,7E)-pentadeca-4,7-diene;pentadecane;(4E,7E)-pentadeca-1,4,7-triene;(E)-pentadec-7-ene (PubChem CID 163995198) has the molecular formula C75H140O and a molecular weight of 1057.94 g/mol. Its IUPAC name is 1-methyl-3-(2,4,4-trimethylpentoxy)benzene;(4E,7E)-pentadeca-4,7-diene;pentadecane;(4E,7E)-pentadeca-1,4,7-triene;(E)-pentadec-7-ene.

Molecular Properties

Compound Name1-methyl-3-(2,4,4-trimethylpentoxy)benzene;(4E,7E)-pentadeca-4,7-diene;pentadecane;(4E,7E)-pentadeca-1,4,7-triene;(E)-pentadec-7-ene
PubChem CID163995198
Molecular FormulaC75H140O
Molecular Weight1057.94 g/mol
Exact Mass1057.09
IUPAC Name1-methyl-3-(2,4,4-trimethylpentoxy)benzene;(4E,7E)-pentadeca-4,7-diene;pentadecane;(4E,7E)-pentadeca-1,4,7-triene;(E)-pentadec-7-ene
SMILESC=CC/C=C/C/C=C/CCCCCCC.CCC/C=C/C/C=C/CCCCCCC.CCCCCC/C=C/CCCCCCC.CCCCCCCCCCCCCCC.Cc1cccc(OCC(C)CC(C)(C)C)c1
InChIInChI=1S/C15H24O.C15H32.C15H30.C15H28.C15H26/c1-12-7-6-8-14(9-12)16-11-13(2)10-15(3,4)5;4*1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h6-9,13H,10-11H2,1-5H3;3-15H2,1-2H3;13,15H,3-12,14H2,1-2H3;7,9,13,15H,3-6,8,10-12,14H2,1-2H3;3,7,9,13,15H,1,4-6,8,10-12,14H2,2H3/b;;15-13+;2*9-7+,15-13+
InChIKeyUEBVRVLIPUIYLK-OXDSJQGXSA-N
XLogP27.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds47
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001057.94
LogP ≤ 527.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-methyl-3-(2,4,4-trimethylpentoxy)benzene;(4E,7E)-pentadeca-4,7-diene;pentadecane;(4E,7E)-pentadeca-1,4,7-triene;(E)-pentadec-7-ene with MolForge

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Related Compounds

1-methyl-3-(2,4,4-trimethylpentoxy)benzene
CID 163995199
1-methyl-3-[(Z)-undec-4-enoxy]benzene
CID 143691460
(4E,7E)-16-methylheptadeca-4,7-diene;2-methylheptadecane;(4E,7E)-16-methylheptadeca-1,4,7-triene;(E)-16-methylheptadec-7-ene
CID 158294604
1-methyl-3-[(8E,11E)-pentadeca-8,11,14-trienyl]benzene
CID 142383088
1-methyl-3-pentadecoxybenzene
CID 154641822
1-hexadecoxy-3-methylbenzene
CID 154641790
(4Z)-dodeca-1,4-diene
CID 12525542
(10Z,13Z)-nonadeca-1,10,13-triene
CID 11832238
hexadeca-1,4,8-triene
CID 174048525
pentadeca-1,4,8-triene
CID 174048494
3-[(8E,11E)-pentadeca-8,11-dienyl]benzene-1,2-diol;3-[(8E,11E)-pentadeca-8,11,14-trienyl]benzene-1,2-diol;3-[(E)-pentadec-8-enyl]benzene-1,2-diol
CID 5478165
4,4-dimethyl-2-[(3-methylphenoxy)methyl]pentanoic acid
CID 117242159

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(2,4,4-trimethylpentoxy)benzene;(4E,7E)-pentadeca-4,7-diene;pentadecane;(4E,7E)-pentadeca-1,4,7-triene;(E)-pentadec-7-ene?
The IUPAC name of 1-methyl-3-(2,4,4-trimethylpentoxy)benzene;(4E,7E)-pentadeca-4,7-diene;pentadecane;(4E,7E)-pentadeca-1,4,7-triene;(E)-pentadec-7-ene (CID 163995198) is 1-methyl-3-(2,4,4-trimethylpentoxy)benzene;(4E,7E)-pentadeca-4,7-diene;pentadecane;(4E,7E)-pentadeca-1,4,7-triene;(E)-pentadec-7-ene.
What is the SMILES notation for 1-methyl-3-(2,4,4-trimethylpentoxy)benzene;(4E,7E)-pentadeca-4,7-diene;pentadecane;(4E,7E)-pentadeca-1,4,7-triene;(E)-pentadec-7-ene?
The canonical SMILES for 1-methyl-3-(2,4,4-trimethylpentoxy)benzene;(4E,7E)-pentadeca-4,7-diene;pentadecane;(4E,7E)-pentadeca-1,4,7-triene;(E)-pentadec-7-ene is C=CC/C=C/C/C=C/CCCCCCC.CCC/C=C/C/C=C/CCCCCCC.CCCCCC/C=C/CCCCCCC.CCCCCCCCCCCCCCC.Cc1cccc(OCC(C)CC(C)(C)C)c1.
What is the InChIKey of 1-methyl-3-(2,4,4-trimethylpentoxy)benzene;(4E,7E)-pentadeca-4,7-diene;pentadecane;(4E,7E)-pentadeca-1,4,7-triene;(E)-pentadec-7-ene?
The InChIKey is UEBVRVLIPUIYLK-OXDSJQGXSA-N. The full InChI is InChI=1S/C15H24O.C15H32.C15H30.C15H28.C15H26/c1-12-7-6-8-14(9-12)16-11-13(2)10-15(3,4)5;4*1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h6-9,13H,10-11H2,1-5H3;3-15H2,1-2H3;13,15H,3-12,14H2,1-2H3;7,9,13,15H,3-6,8,10-12,14H2,1-2H3;3,7,9,13,15H,1,4-6,8,10-12,14H2,2H3/b;;15-13+;2*9-7+,15-13+.
What are the key properties of 1-methyl-3-(2,4,4-trimethylpentoxy)benzene;(4E,7E)-pentadeca-4,7-diene;pentadecane;(4E,7E)-pentadeca-1,4,7-triene;(E)-pentadec-7-ene?
1-methyl-3-(2,4,4-trimethylpentoxy)benzene;(4E,7E)-pentadeca-4,7-diene;pentadecane;(4E,7E)-pentadeca-1,4,7-triene;(E)-pentadec-7-ene has a molecular weight of 1057.94 g/mol, XLogP of 27.49, 47 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2,4,4-trimethylpentoxy)benzene;(4E,7E)-pentadeca-4,7-diene;pentadecane;(4E,7E)-pentadeca-1,4,7-triene;(E)-pentadec-7-ene is sourced from PubChem (CID 163995198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).