1-[(Z)-2-tert-butyl-1-methoxy-6,6-dimethylhept-1-enyl]-3-methoxybenzene

C21H34O2 — CID 177443741

IUPAC1-[(Z)-2-tert-butyl-1-methoxy-6,6-dimethylhept-1-enyl]-3-methoxybenzene
SMILESCO/C(=C(/CCCC(C)(C)C)C(C)(C)C)c1cccc(OC)c1
InChIInChI=1S/C21H34O2/c1-20(2,3)14-10-13-18(21(4,5)6)19(23-8)16-11-9-12-17(15-16)22-7/h9,11-12,15H,10,13-14H2,1-8H3/b19-18-
InChIKeyPVZYEPDVKBXPNI-HNENSFHCSA-N
MW318.50 g/mol
LogP6.32
Rot. Bonds6

About 1-[(Z)-2-tert-butyl-1-methoxy-6,6-dimethylhept-1-enyl]-3-methoxybenzene

1-[(Z)-2-tert-butyl-1-methoxy-6,6-dimethylhept-1-enyl]-3-methoxybenzene (PubChem CID 177443741) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is 1-[(Z)-2-tert-butyl-1-methoxy-6,6-dimethylhept-1-enyl]-3-methoxybenzene.

Molecular Properties

Compound Name1-[(Z)-2-tert-butyl-1-methoxy-6,6-dimethylhept-1-enyl]-3-methoxybenzene
PubChem CID177443741
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Name1-[(Z)-2-tert-butyl-1-methoxy-6,6-dimethylhept-1-enyl]-3-methoxybenzene
SMILESCO/C(=C(/CCCC(C)(C)C)C(C)(C)C)c1cccc(OC)c1
InChIInChI=1S/C21H34O2/c1-20(2,3)14-10-13-18(21(4,5)6)19(23-8)16-11-9-12-17(15-16)22-7/h9,11-12,15H,10,13-14H2,1-8H3/b19-18-
InChIKeyPVZYEPDVKBXPNI-HNENSFHCSA-N
XLogP6.32
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-tert-butyl-1-methoxy-5,5-dimethylhex-1-enyl)-3-methoxybenzene
CID 54004902
3-(2-tert-butyl-1-methoxy-5,5-dimethylhex-1-enyl)phenol
CID 54414776
1-methoxy-3-[1-methoxy-2,2-bis(1-methylcyclopropyl)ethenyl]benzene
CID 15880818
6-amino-1-(3-methoxyphenyl)-4,4-dimethylhexan-1-one
CID 116574825
2-(3,3-dimethylbutoxy)-1-(3-methoxyphenyl)ethanone
CID 66233860
1-methoxy-3-[5-(3-methoxyphenyl)hexa-1,5-dien-2-yl]benzene
CID 122403772
CID 67803532
CID 67803532
[1-(3-methoxyphenyl)-6,6-dimethylheptan-2-yl]hydrazine
CID 114211444
2-(4,4-dimethylpentyl)-1-(3-methoxyphenyl)guanidine
CID 111818232
2-(tert-butylamino)-1-(3-methoxyphenyl)ethanone;methanesulfonic acid
CID 3062444
3-methoxy-N-(2-methylbutan-2-yl)benzamide
CID 5204623
2-(ethylamino)-1-(3-methoxyphenyl)-2-methylpropan-1-one
CID 116566096

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-2-tert-butyl-1-methoxy-6,6-dimethylhept-1-enyl]-3-methoxybenzene?
The IUPAC name of 1-[(Z)-2-tert-butyl-1-methoxy-6,6-dimethylhept-1-enyl]-3-methoxybenzene (CID 177443741) is 1-[(Z)-2-tert-butyl-1-methoxy-6,6-dimethylhept-1-enyl]-3-methoxybenzene.
What is the SMILES notation for 1-[(Z)-2-tert-butyl-1-methoxy-6,6-dimethylhept-1-enyl]-3-methoxybenzene?
The canonical SMILES for 1-[(Z)-2-tert-butyl-1-methoxy-6,6-dimethylhept-1-enyl]-3-methoxybenzene is CO/C(=C(/CCCC(C)(C)C)C(C)(C)C)c1cccc(OC)c1.
What is the InChIKey of 1-[(Z)-2-tert-butyl-1-methoxy-6,6-dimethylhept-1-enyl]-3-methoxybenzene?
The InChIKey is PVZYEPDVKBXPNI-HNENSFHCSA-N. The full InChI is InChI=1S/C21H34O2/c1-20(2,3)14-10-13-18(21(4,5)6)19(23-8)16-11-9-12-17(15-16)22-7/h9,11-12,15H,10,13-14H2,1-8H3/b19-18-.
What are the key properties of 1-[(Z)-2-tert-butyl-1-methoxy-6,6-dimethylhept-1-enyl]-3-methoxybenzene?
1-[(Z)-2-tert-butyl-1-methoxy-6,6-dimethylhept-1-enyl]-3-methoxybenzene has a molecular weight of 318.50 g/mol, XLogP of 6.32, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-2-tert-butyl-1-methoxy-6,6-dimethylhept-1-enyl]-3-methoxybenzene is sourced from PubChem (CID 177443741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).