but-2-yne;2,3-dimethylbut-1-ene;(E)-1-methoxy-4-methylpent-2-ene;bis((E)-2-methylhex-3-ene);(E)-N,N,4-trimethylpent-2-en-1-amine

C39H77NO — CID 164975051

IUPACbut-2-yne;2,3-dimethylbut-1-ene;(E)-1-methoxy-4-methylpent-2-ene;bis((E)-2-methylhex-3-ene);(E)-N,N,4-trimethylpent-2-en-1-amine
SMILESC=C(C)C(C)C.CC#CC.CC(C)/C=C/CN(C)C.CC/C=C/C(C)C.CC/C=C/C(C)C.COC/C=C/C(C)C
InChIInChI=1S/C8H17N.C7H14O.2C7H14.C6H12.C4H6/c1-8(2)6-5-7-9(3)4;1-7(2)5-4-6-8-3;2*1-4-5-6-7(2)3;1-5(2)6(3)4;1-3-4-2/h5-6,8H,7H2,1-4H3;4-5,7H,6H2,1-3H3;2*5-7H,4H2,1-3H3;6H,1H2,2-4H3;1-2H3/b6-5+;5-4+;2*6-5+;;
InChIKeyDQUDOHZCQPMTEA-BBHJXUAKSA-N
MW576.05 g/mol
LogP12.07
Rot. Bonds11

About but-2-yne;2,3-dimethylbut-1-ene;(E)-1-methoxy-4-methylpent-2-ene;bis((E)-2-methylhex-3-ene);(E)-N,N,4-trimethylpent-2-en-1-amine

but-2-yne;2,3-dimethylbut-1-ene;(E)-1-methoxy-4-methylpent-2-ene;bis((E)-2-methylhex-3-ene);(E)-N,N,4-trimethylpent-2-en-1-amine (PubChem CID 164975051) has the molecular formula C39H77NO and a molecular weight of 576.05 g/mol. Its IUPAC name is but-2-yne;2,3-dimethylbut-1-ene;(E)-1-methoxy-4-methylpent-2-ene;bis((E)-2-methylhex-3-ene);(E)-N,N,4-trimethylpent-2-en-1-amine.

Molecular Properties

Compound Namebut-2-yne;2,3-dimethylbut-1-ene;(E)-1-methoxy-4-methylpent-2-ene;bis((E)-2-methylhex-3-ene);(E)-N,N,4-trimethylpent-2-en-1-amine
PubChem CID164975051
Molecular FormulaC39H77NO
Molecular Weight576.05 g/mol
Exact Mass575.60
IUPAC Namebut-2-yne;2,3-dimethylbut-1-ene;(E)-1-methoxy-4-methylpent-2-ene;bis((E)-2-methylhex-3-ene);(E)-N,N,4-trimethylpent-2-en-1-amine
SMILESC=C(C)C(C)C.CC#CC.CC(C)/C=C/CN(C)C.CC/C=C/C(C)C.CC/C=C/C(C)C.COC/C=C/C(C)C
InChIInChI=1S/C8H17N.C7H14O.2C7H14.C6H12.C4H6/c1-8(2)6-5-7-9(3)4;1-7(2)5-4-6-8-3;2*1-4-5-6-7(2)3;1-5(2)6(3)4;1-3-4-2/h5-6,8H,7H2,1-4H3;4-5,7H,6H2,1-3H3;2*5-7H,4H2,1-3H3;6H,1H2,2-4H3;1-2H3/b6-5+;5-4+;2*6-5+;;
InChIKeyDQUDOHZCQPMTEA-BBHJXUAKSA-N
XLogP12.07
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.05
LogP ≤ 512.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze but-2-yne;2,3-dimethylbut-1-ene;(E)-1-methoxy-4-methylpent-2-ene;bis((E)-2-methylhex-3-ene);(E)-N,N,4-trimethylpent-2-en-1-amine with MolForge

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Launch Full Analysis

Related Compounds

(Z)-N-methyl-N-prop-1-en-2-ylhex-3-en-2-amine
CID 160560339
(E)-5-(dimethylamino)pent-3-en-2-ol
CID 130122470
(2E)-N,N-dimethyl-4-[methyl(propan-2-yl)phosphanyl]penta-2,4-dien-1-amine
CID 174293606
1-methoxypent-2-ene
CID 551185
(E)-N,N-dimethylpent-2-en-1-amine;hydrochloride
CID 155386408
(Z)-5-methylhept-3-ene
CID 5364727
3,6-dimethoxyhexa-1,4-diene
CID 173199607
(3Z,5Z)-7-methoxy-2-methylhepta-1,3,5-triene
CID 143035425
1-N',1-N',4-N,4-N-tetramethylbut-2-ene-1,1,4-triamine
CID 173451516
4-prop-1-en-2-ylocta-2,5-diene
CID 141105278
N,7-dimethyl-N-[(E)-4-methylpent-2-enyl]oct-1-en-2-amine
CID 166842496
2-methyldodeca-3,6,9-triene
CID 141042273

Frequently Asked Questions

What is the IUPAC name of but-2-yne;2,3-dimethylbut-1-ene;(E)-1-methoxy-4-methylpent-2-ene;bis((E)-2-methylhex-3-ene);(E)-N,N,4-trimethylpent-2-en-1-amine?
The IUPAC name of but-2-yne;2,3-dimethylbut-1-ene;(E)-1-methoxy-4-methylpent-2-ene;bis((E)-2-methylhex-3-ene);(E)-N,N,4-trimethylpent-2-en-1-amine (CID 164975051) is but-2-yne;2,3-dimethylbut-1-ene;(E)-1-methoxy-4-methylpent-2-ene;bis((E)-2-methylhex-3-ene);(E)-N,N,4-trimethylpent-2-en-1-amine.
What is the SMILES notation for but-2-yne;2,3-dimethylbut-1-ene;(E)-1-methoxy-4-methylpent-2-ene;bis((E)-2-methylhex-3-ene);(E)-N,N,4-trimethylpent-2-en-1-amine?
The canonical SMILES for but-2-yne;2,3-dimethylbut-1-ene;(E)-1-methoxy-4-methylpent-2-ene;bis((E)-2-methylhex-3-ene);(E)-N,N,4-trimethylpent-2-en-1-amine is C=C(C)C(C)C.CC#CC.CC(C)/C=C/CN(C)C.CC/C=C/C(C)C.CC/C=C/C(C)C.COC/C=C/C(C)C.
What is the InChIKey of but-2-yne;2,3-dimethylbut-1-ene;(E)-1-methoxy-4-methylpent-2-ene;bis((E)-2-methylhex-3-ene);(E)-N,N,4-trimethylpent-2-en-1-amine?
The InChIKey is DQUDOHZCQPMTEA-BBHJXUAKSA-N. The full InChI is InChI=1S/C8H17N.C7H14O.2C7H14.C6H12.C4H6/c1-8(2)6-5-7-9(3)4;1-7(2)5-4-6-8-3;2*1-4-5-6-7(2)3;1-5(2)6(3)4;1-3-4-2/h5-6,8H,7H2,1-4H3;4-5,7H,6H2,1-3H3;2*5-7H,4H2,1-3H3;6H,1H2,2-4H3;1-2H3/b6-5+;5-4+;2*6-5+;;.
What are the key properties of but-2-yne;2,3-dimethylbut-1-ene;(E)-1-methoxy-4-methylpent-2-ene;bis((E)-2-methylhex-3-ene);(E)-N,N,4-trimethylpent-2-en-1-amine?
but-2-yne;2,3-dimethylbut-1-ene;(E)-1-methoxy-4-methylpent-2-ene;bis((E)-2-methylhex-3-ene);(E)-N,N,4-trimethylpent-2-en-1-amine has a molecular weight of 576.05 g/mol, XLogP of 12.07, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-yne;2,3-dimethylbut-1-ene;(E)-1-methoxy-4-methylpent-2-ene;bis((E)-2-methylhex-3-ene);(E)-N,N,4-trimethylpent-2-en-1-amine is sourced from PubChem (CID 164975051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).