sodium;3-bromoprop-1-ene;hydride;3-(3-methylpentyl)cyclohexan-1-ol;1-(3-methylpentyl)-3-prop-2-enoxycyclohexane

C30H58BrNaO2 — CID 158538575

IUPACsodium;3-bromoprop-1-ene;hydride;3-(3-methylpentyl)cyclohexan-1-ol;1-(3-methylpentyl)-3-prop-2-enoxycyclohexane
SMILESC=CCBr.C=CCOC1CCCC(CCC(C)CC)C1.CCC(C)CCC1CCCC(O)C1.[H-].[Na+]
InChIInChI=1S/C15H28O.C12H24O.C3H5Br.Na.H/c1-4-11-16-15-8-6-7-14(12-15)10-9-13(3)5-2;1-3-10(2)7-8-11-5-4-6-12(13)9-11;1-2-3-4;;/h4,13-15H,1,5-12H2,2-3H3;10-13H,3-9H2,1-2H3;2H,1,3H2;;/q;;;+1;-1
InChIKeyUDLZDPAVHIYMRC-UHFFFAOYSA-N
MW553.69 g/mol
LogP6.62
Rot. Bonds12

About sodium;3-bromoprop-1-ene;hydride;3-(3-methylpentyl)cyclohexan-1-ol;1-(3-methylpentyl)-3-prop-2-enoxycyclohexane

sodium;3-bromoprop-1-ene;hydride;3-(3-methylpentyl)cyclohexan-1-ol;1-(3-methylpentyl)-3-prop-2-enoxycyclohexane (PubChem CID 158538575) has the molecular formula C30H58BrNaO2 and a molecular weight of 553.69 g/mol. Its IUPAC name is sodium;3-bromoprop-1-ene;hydride;3-(3-methylpentyl)cyclohexan-1-ol;1-(3-methylpentyl)-3-prop-2-enoxycyclohexane.

Molecular Properties

Compound Namesodium;3-bromoprop-1-ene;hydride;3-(3-methylpentyl)cyclohexan-1-ol;1-(3-methylpentyl)-3-prop-2-enoxycyclohexane
PubChem CID158538575
Molecular FormulaC30H58BrNaO2
Molecular Weight553.69 g/mol
Exact Mass552.35
IUPAC Namesodium;3-bromoprop-1-ene;hydride;3-(3-methylpentyl)cyclohexan-1-ol;1-(3-methylpentyl)-3-prop-2-enoxycyclohexane
SMILESC=CCBr.C=CCOC1CCCC(CCC(C)CC)C1.CCC(C)CCC1CCCC(O)C1.[H-].[Na+]
InChIInChI=1S/C15H28O.C12H24O.C3H5Br.Na.H/c1-4-11-16-15-8-6-7-14(12-15)10-9-13(3)5-2;1-3-10(2)7-8-11-5-4-6-12(13)9-11;1-2-3-4;;/h4,13-15H,1,5-12H2,2-3H3;10-13H,3-9H2,1-2H3;2H,1,3H2;;/q;;;+1;-1
InChIKeyUDLZDPAVHIYMRC-UHFFFAOYSA-N
XLogP6.62
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.69
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-ethyl-4-[(1S,3S)-3-prop-2-enoxycyclohexyl]butanoate
CID 69494303
3-(6-methylheptyl)cyclohexan-1-ol
CID 177308556
cis-(1S,3R)-1-(methoxymethyl)-3-prop-2-enoxycyclohexane
CID 59659178
3-methylpentylcyclopropane
CID 56979389
1-methyl-3-prop-2-enoxycyclohexane
CID 90739915
tert-butyl 2-ethyl-4-[(1S,3S)-3-(2-oxoethoxy)cyclohexyl]butanoate
CID 87856888
3-heptylcyclohexan-1-ol
CID 64515801
cis-(1S,3S)-1-ethoxy-3-(2-methylpropyl)cyclohexane
CID 10261806
3-(butan-2-yloxymethyl)cyclohexan-1-ol
CID 89198411
ethane;2-methylbutane;1-methyl-3-(3-methylpentyl)cyclobutane;propan-2-ylcyclobutane
CID 143682617
3-(cyclopropylmethoxy)cyclohexan-1-ol
CID 79618368
3-(3-methylpentyl)-7-oxabicyclo[4.1.0]heptane
CID 129014317

Frequently Asked Questions

What is the IUPAC name of sodium;3-bromoprop-1-ene;hydride;3-(3-methylpentyl)cyclohexan-1-ol;1-(3-methylpentyl)-3-prop-2-enoxycyclohexane?
The IUPAC name of sodium;3-bromoprop-1-ene;hydride;3-(3-methylpentyl)cyclohexan-1-ol;1-(3-methylpentyl)-3-prop-2-enoxycyclohexane (CID 158538575) is sodium;3-bromoprop-1-ene;hydride;3-(3-methylpentyl)cyclohexan-1-ol;1-(3-methylpentyl)-3-prop-2-enoxycyclohexane.
What is the SMILES notation for sodium;3-bromoprop-1-ene;hydride;3-(3-methylpentyl)cyclohexan-1-ol;1-(3-methylpentyl)-3-prop-2-enoxycyclohexane?
The canonical SMILES for sodium;3-bromoprop-1-ene;hydride;3-(3-methylpentyl)cyclohexan-1-ol;1-(3-methylpentyl)-3-prop-2-enoxycyclohexane is C=CCBr.C=CCOC1CCCC(CCC(C)CC)C1.CCC(C)CCC1CCCC(O)C1.[H-].[Na+].
What is the InChIKey of sodium;3-bromoprop-1-ene;hydride;3-(3-methylpentyl)cyclohexan-1-ol;1-(3-methylpentyl)-3-prop-2-enoxycyclohexane?
The InChIKey is UDLZDPAVHIYMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O.C12H24O.C3H5Br.Na.H/c1-4-11-16-15-8-6-7-14(12-15)10-9-13(3)5-2;1-3-10(2)7-8-11-5-4-6-12(13)9-11;1-2-3-4;;/h4,13-15H,1,5-12H2,2-3H3;10-13H,3-9H2,1-2H3;2H,1,3H2;;/q;;;+1;-1.
What are the key properties of sodium;3-bromoprop-1-ene;hydride;3-(3-methylpentyl)cyclohexan-1-ol;1-(3-methylpentyl)-3-prop-2-enoxycyclohexane?
sodium;3-bromoprop-1-ene;hydride;3-(3-methylpentyl)cyclohexan-1-ol;1-(3-methylpentyl)-3-prop-2-enoxycyclohexane has a molecular weight of 553.69 g/mol, XLogP of 6.62, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-bromoprop-1-ene;hydride;3-(3-methylpentyl)cyclohexan-1-ol;1-(3-methylpentyl)-3-prop-2-enoxycyclohexane is sourced from PubChem (CID 158538575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).