butane;3-(2-cyclohex-3-en-1-yl-8-methylnon-4-en-4-yl)cyclohexene;2-heptoxy-N-methylhexan-1-amine;propane

C43H85NO — CID 142833943

IUPACbutane;3-(2-cyclohex-3-en-1-yl-8-methylnon-4-en-4-yl)cyclohexene;2-heptoxy-N-methylhexan-1-amine;propane
SMILESCC(C)CCC=C(CC(C)C1CC=CCC1)C1C=CCCC1.CCC.CCCC.CCCCCCCOC(CCCC)CNC
InChIInChI=1S/C22H36.C14H31NO.C4H10.C3H8/c1-18(2)11-10-16-22(21-14-8-5-9-15-21)17-19(3)20-12-6-4-7-13-20;1-4-6-8-9-10-12-16-14(13-15-3)11-7-5-2;1-3-4-2;1-3-2/h4,6,8,14,16,18-21H,5,7,9-13,15,17H2,1-3H3;14-15H,4-13H2,1-3H3;3-4H2,1-2H3;3H2,1-2H3
InChIKeyCKUWEPAAFAMSSR-UHFFFAOYSA-N
MW632.16 g/mol
LogP14.06
Rot. Bonds20

About butane;3-(2-cyclohex-3-en-1-yl-8-methylnon-4-en-4-yl)cyclohexene;2-heptoxy-N-methylhexan-1-amine;propane

butane;3-(2-cyclohex-3-en-1-yl-8-methylnon-4-en-4-yl)cyclohexene;2-heptoxy-N-methylhexan-1-amine;propane (PubChem CID 142833943) has the molecular formula C43H85NO and a molecular weight of 632.16 g/mol. Its IUPAC name is butane;3-(2-cyclohex-3-en-1-yl-8-methylnon-4-en-4-yl)cyclohexene;2-heptoxy-N-methylhexan-1-amine;propane.

Molecular Properties

Compound Namebutane;3-(2-cyclohex-3-en-1-yl-8-methylnon-4-en-4-yl)cyclohexene;2-heptoxy-N-methylhexan-1-amine;propane
PubChem CID142833943
Molecular FormulaC43H85NO
Molecular Weight632.16 g/mol
Exact Mass631.66
IUPAC Namebutane;3-(2-cyclohex-3-en-1-yl-8-methylnon-4-en-4-yl)cyclohexene;2-heptoxy-N-methylhexan-1-amine;propane
SMILESCC(C)CCC=C(CC(C)C1CC=CCC1)C1C=CCCC1.CCC.CCCC.CCCCCCCOC(CCCC)CNC
InChIInChI=1S/C22H36.C14H31NO.C4H10.C3H8/c1-18(2)11-10-16-22(21-14-8-5-9-15-21)17-19(3)20-12-6-4-7-13-20;1-4-6-8-9-10-12-16-14(13-15-3)11-7-5-2;1-3-4-2;1-3-2/h4,6,8,14,16,18-21H,5,7,9-13,15,17H2,1-3H3;14-15H,4-13H2,1-3H3;3-4H2,1-2H3;3H2,1-2H3
InChIKeyCKUWEPAAFAMSSR-UHFFFAOYSA-N
XLogP14.06
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.16
LogP ≤ 514.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-methoxy-N-methyl-1-[(1S)-6-methylcyclohex-2-en-1-yl]cyclohexan-1-amine
CID 71181943
N-methyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]dodecan-1-amine
CID 87174254
N,N-dimethyl-N'-[2-[(Z)-octadec-9-enoxy]ethyl]-2-[(Z)-octadec-9-enyl]propane-1,3-diamine
CID 87968542
(13Z,16Z)-N,N-dimethyl-2-[(Z)-9-methylheptadec-11-enoxy]docosa-13,16-dien-1-amine
CID 88968325
4,5-bis(3-aminopropyl)-N'-(2-hexadeca-8,10-dienoxy-3-octadeca-9,12-dienoxypropyl)nonane-1,9-diamine
CID 91497736
5-(4-aminobutyl)-4-(3-aminopropyl)-N'-(2-heptadeca-8,11-dienoxy-3-octadeca-9,12-dienoxypropyl)nonane-1,9-diamine
CID 123767920
N-(cyclohexa-1,3-dien-1-ylmethyl)-2-[(8E,10E)-hexadeca-8,10-dienoxy]-3,13,15-trimethylicosan-1-amine
CID 134388035
2-[(Z)-heptadec-11-enoxy]-N-methyl-3-[(Z)-9-methylheptadec-11-enoxy]propan-1-amine
CID 134388051
2-[cyclohexen-1-yl(cyclohex-2-en-1-yl)methoxy]-N-methylethanamine
CID 141945758
ethane;(4E,6S)-N,6,7-trimethyl-1-propoxy-4-propylideneoctan-2-amine
CID 142984267
(13Z,16Z)-N,N-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-octyldocosa-13,16-dien-1-amine
CID 152465669
1,3-dimethoxybutane;3,4-dimethyl-5-methylidene-1-prop-2-enylcyclohexene;1-(5,5-dimethyloxan-2-yl)-N-methylmethanamine;ethane
CID 156647060

Frequently Asked Questions

What is the IUPAC name of butane;3-(2-cyclohex-3-en-1-yl-8-methylnon-4-en-4-yl)cyclohexene;2-heptoxy-N-methylhexan-1-amine;propane?
The IUPAC name of butane;3-(2-cyclohex-3-en-1-yl-8-methylnon-4-en-4-yl)cyclohexene;2-heptoxy-N-methylhexan-1-amine;propane (CID 142833943) is butane;3-(2-cyclohex-3-en-1-yl-8-methylnon-4-en-4-yl)cyclohexene;2-heptoxy-N-methylhexan-1-amine;propane.
What is the SMILES notation for butane;3-(2-cyclohex-3-en-1-yl-8-methylnon-4-en-4-yl)cyclohexene;2-heptoxy-N-methylhexan-1-amine;propane?
The canonical SMILES for butane;3-(2-cyclohex-3-en-1-yl-8-methylnon-4-en-4-yl)cyclohexene;2-heptoxy-N-methylhexan-1-amine;propane is CC(C)CCC=C(CC(C)C1CC=CCC1)C1C=CCCC1.CCC.CCCC.CCCCCCCOC(CCCC)CNC.
What is the InChIKey of butane;3-(2-cyclohex-3-en-1-yl-8-methylnon-4-en-4-yl)cyclohexene;2-heptoxy-N-methylhexan-1-amine;propane?
The InChIKey is CKUWEPAAFAMSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36.C14H31NO.C4H10.C3H8/c1-18(2)11-10-16-22(21-14-8-5-9-15-21)17-19(3)20-12-6-4-7-13-20;1-4-6-8-9-10-12-16-14(13-15-3)11-7-5-2;1-3-4-2;1-3-2/h4,6,8,14,16,18-21H,5,7,9-13,15,17H2,1-3H3;14-15H,4-13H2,1-3H3;3-4H2,1-2H3;3H2,1-2H3.
What are the key properties of butane;3-(2-cyclohex-3-en-1-yl-8-methylnon-4-en-4-yl)cyclohexene;2-heptoxy-N-methylhexan-1-amine;propane?
butane;3-(2-cyclohex-3-en-1-yl-8-methylnon-4-en-4-yl)cyclohexene;2-heptoxy-N-methylhexan-1-amine;propane has a molecular weight of 632.16 g/mol, XLogP of 14.06, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;3-(2-cyclohex-3-en-1-yl-8-methylnon-4-en-4-yl)cyclohexene;2-heptoxy-N-methylhexan-1-amine;propane is sourced from PubChem (CID 142833943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).