but-1-ene;1-chloro-4-methylcyclohexane;2-methyl-1-(methylamino)pent-4-en-1-ol;prop-1-yne;2,5,5-trimethylnonane

C33H66ClNO — CID 143524870

IUPACbut-1-ene;1-chloro-4-methylcyclohexane;2-methyl-1-(methylamino)pent-4-en-1-ol;prop-1-yne;2,5,5-trimethylnonane
SMILESC#CC.C=CCC.C=CCC(C)C(O)NC.CC1CCC(Cl)CC1.CCCCC(C)(C)CCC(C)C
InChIInChI=1S/C12H26.C7H13Cl.C7H15NO.C4H8.C3H4/c1-6-7-9-12(4,5)10-8-11(2)3;1-6-2-4-7(8)5-3-6;1-4-5-6(2)7(9)8-3;1-3-4-2;1-3-2/h11H,6-10H2,1-5H3;6-7H,2-5H2,1H3;4,6-9H,1,5H2,2-3H3;3H,1,4H2,2H3;1H,2H3
InChIKeyCBFBKZMSYHVBKG-UHFFFAOYSA-N
MW528.35 g/mol
LogP10.40
Rot. Bonds11

About but-1-ene;1-chloro-4-methylcyclohexane;2-methyl-1-(methylamino)pent-4-en-1-ol;prop-1-yne;2,5,5-trimethylnonane

but-1-ene;1-chloro-4-methylcyclohexane;2-methyl-1-(methylamino)pent-4-en-1-ol;prop-1-yne;2,5,5-trimethylnonane (PubChem CID 143524870) has the molecular formula C33H66ClNO and a molecular weight of 528.35 g/mol. Its IUPAC name is but-1-ene;1-chloro-4-methylcyclohexane;2-methyl-1-(methylamino)pent-4-en-1-ol;prop-1-yne;2,5,5-trimethylnonane.

Molecular Properties

Compound Namebut-1-ene;1-chloro-4-methylcyclohexane;2-methyl-1-(methylamino)pent-4-en-1-ol;prop-1-yne;2,5,5-trimethylnonane
PubChem CID143524870
Molecular FormulaC33H66ClNO
Molecular Weight528.35 g/mol
Exact Mass527.48
IUPAC Namebut-1-ene;1-chloro-4-methylcyclohexane;2-methyl-1-(methylamino)pent-4-en-1-ol;prop-1-yne;2,5,5-trimethylnonane
SMILESC#CC.C=CCC.C=CCC(C)C(O)NC.CC1CCC(Cl)CC1.CCCCC(C)(C)CCC(C)C
InChIInChI=1S/C12H26.C7H13Cl.C7H15NO.C4H8.C3H4/c1-6-7-9-12(4,5)10-8-11(2)3;1-6-2-4-7(8)5-3-6;1-4-5-6(2)7(9)8-3;1-3-4-2;1-3-2/h11H,6-10H2,1-5H3;6-7H,2-5H2,1H3;4,6-9H,1,5H2,2-3H3;3H,1,4H2,2H3;1H,2H3
InChIKeyCBFBKZMSYHVBKG-UHFFFAOYSA-N
XLogP10.40
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.35
LogP ≤ 510.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-1-ene;1-chloro-4-methylcyclohexane;2-methyl-1-(methylamino)pent-4-en-1-ol;prop-1-yne;2,5,5-trimethylnonane?
The IUPAC name of but-1-ene;1-chloro-4-methylcyclohexane;2-methyl-1-(methylamino)pent-4-en-1-ol;prop-1-yne;2,5,5-trimethylnonane (CID 143524870) is but-1-ene;1-chloro-4-methylcyclohexane;2-methyl-1-(methylamino)pent-4-en-1-ol;prop-1-yne;2,5,5-trimethylnonane.
What is the SMILES notation for but-1-ene;1-chloro-4-methylcyclohexane;2-methyl-1-(methylamino)pent-4-en-1-ol;prop-1-yne;2,5,5-trimethylnonane?
The canonical SMILES for but-1-ene;1-chloro-4-methylcyclohexane;2-methyl-1-(methylamino)pent-4-en-1-ol;prop-1-yne;2,5,5-trimethylnonane is C#CC.C=CCC.C=CCC(C)C(O)NC.CC1CCC(Cl)CC1.CCCCC(C)(C)CCC(C)C.
What is the InChIKey of but-1-ene;1-chloro-4-methylcyclohexane;2-methyl-1-(methylamino)pent-4-en-1-ol;prop-1-yne;2,5,5-trimethylnonane?
The InChIKey is CBFBKZMSYHVBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26.C7H13Cl.C7H15NO.C4H8.C3H4/c1-6-7-9-12(4,5)10-8-11(2)3;1-6-2-4-7(8)5-3-6;1-4-5-6(2)7(9)8-3;1-3-4-2;1-3-2/h11H,6-10H2,1-5H3;6-7H,2-5H2,1H3;4,6-9H,1,5H2,2-3H3;3H,1,4H2,2H3;1H,2H3.
What are the key properties of but-1-ene;1-chloro-4-methylcyclohexane;2-methyl-1-(methylamino)pent-4-en-1-ol;prop-1-yne;2,5,5-trimethylnonane?
but-1-ene;1-chloro-4-methylcyclohexane;2-methyl-1-(methylamino)pent-4-en-1-ol;prop-1-yne;2,5,5-trimethylnonane has a molecular weight of 528.35 g/mol, XLogP of 10.40, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;1-chloro-4-methylcyclohexane;2-methyl-1-(methylamino)pent-4-en-1-ol;prop-1-yne;2,5,5-trimethylnonane is sourced from PubChem (CID 143524870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).