methylcyclohexane;(Z)-5-methyliminohex-3-en-2-one;molecular hydrogen;(2E,4Z,7Z)-2,5,9-trimethyl-8-(4-oxopentyl)cyclonona-2,4,7-trien-1-one

C31H51NO3 — CID 144956130

IUPACmethylcyclohexane;(Z)-5-methyliminohex-3-en-2-one;molecular hydrogen;(2E,4Z,7Z)-2,5,9-trimethyl-8-(4-oxopentyl)cyclonona-2,4,7-trien-1-one
SMILESC/N=C(C)/C=C\C(C)=O.CC(=O)CCC/C1=C\C/C(C)=C\C=C(/C)C(=O)C1C.CC1CCCCC1.[H][H]
InChIInChI=1S/C17H24O2.C7H11NO.C7H14.H2/c1-12-8-10-13(2)17(19)15(4)16(11-9-12)7-5-6-14(3)18;1-6(8-3)4-5-7(2)9;1-7-5-3-2-4-6-7;/h8,10-11,15H,5-7,9H2,1-4H3;4-5H,1-3H3;7H,2-6H2,1H3;1H/b12-8-,13-10+,16-11+;5-4-,8-6+;;
InChIKeyJVYYYJQRXXDWRD-IEVWYOLZSA-N
MW485.75 g/mol
LogP8.23
Rot. Bonds6

About methylcyclohexane;(Z)-5-methyliminohex-3-en-2-one;molecular hydrogen;(2E,4Z,7Z)-2,5,9-trimethyl-8-(4-oxopentyl)cyclonona-2,4,7-trien-1-one

methylcyclohexane;(Z)-5-methyliminohex-3-en-2-one;molecular hydrogen;(2E,4Z,7Z)-2,5,9-trimethyl-8-(4-oxopentyl)cyclonona-2,4,7-trien-1-one (PubChem CID 144956130) has the molecular formula C31H51NO3 and a molecular weight of 485.75 g/mol. Its IUPAC name is methylcyclohexane;(Z)-5-methyliminohex-3-en-2-one;molecular hydrogen;(2E,4Z,7Z)-2,5,9-trimethyl-8-(4-oxopentyl)cyclonona-2,4,7-trien-1-one.

Molecular Properties

Compound Namemethylcyclohexane;(Z)-5-methyliminohex-3-en-2-one;molecular hydrogen;(2E,4Z,7Z)-2,5,9-trimethyl-8-(4-oxopentyl)cyclonona-2,4,7-trien-1-one
PubChem CID144956130
Molecular FormulaC31H51NO3
Molecular Weight485.75 g/mol
Exact Mass485.39
IUPAC Namemethylcyclohexane;(Z)-5-methyliminohex-3-en-2-one;molecular hydrogen;(2E,4Z,7Z)-2,5,9-trimethyl-8-(4-oxopentyl)cyclonona-2,4,7-trien-1-one
SMILESC/N=C(C)/C=C\C(C)=O.CC(=O)CCC/C1=C\C/C(C)=C\C=C(/C)C(=O)C1C.CC1CCCCC1.[H][H]
InChIInChI=1S/C17H24O2.C7H11NO.C7H14.H2/c1-12-8-10-13(2)17(19)15(4)16(11-9-12)7-5-6-14(3)18;1-6(8-3)4-5-7(2)9;1-7-5-3-2-4-6-7;/h8,10-11,15H,5-7,9H2,1-4H3;4-5H,1-3H3;7H,2-6H2,1H3;1H/b12-8-,13-10+,16-11+;5-4-,8-6+;;
InChIKeyJVYYYJQRXXDWRD-IEVWYOLZSA-N
XLogP8.23
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.75
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methylcyclohexane;(Z)-5-methyliminohex-3-en-2-one;molecular hydrogen;(2E,4Z,7Z)-2,5,9-trimethyl-8-(4-oxopentyl)cyclonona-2,4,7-trien-1-one with MolForge

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Related Compounds

2,6-Di(butan-2-yl)-4-[[[3,5-di(butan-2-yl)-4-oxocyclohexa-2,5-dien-1-ylidene]amino]methylidene]cyclohexa-2,5-dien-1-one
CID 140420416
2,2,3-trimethyl-8a,9-dihydro-8H-indeno[2,1-b]pyridin-7-one
CID 141322619
(6E)-5-methyl-6-(6-methyliminocyclohexa-2,4-dien-1-ylidene)octan-2-one
CID 142308331
(3E)-3-cyclohepta-2,4-dien-1-ylidene-1-(4-methylcyclohexyl)-2-methyliminopropan-1-one;ethane
CID 143495123
(Z,3E)-1-(4-acetylcyclohexyl)-3-ethylidene-6-methylideneoct-4-en-2-one;acetylene;heptane;N-methylethanimine
CID 144950746
ethane;(3E,5E)-5-fluoro-3-methylhepta-3,5-dien-2-one;(Z)-4-methylimino-6-propylnon-2-en-5-one;(E)-6-methyloct-6-en-2-one
CID 144956091
(3E)-3-cyclohepta-2,4-dien-1-ylidene-1-(4-methylcyclohexyl)-2-methyliminopropan-1-one
CID 143495124
CID 168906029
CID 168906029

Frequently Asked Questions

What is the IUPAC name of methylcyclohexane;(Z)-5-methyliminohex-3-en-2-one;molecular hydrogen;(2E,4Z,7Z)-2,5,9-trimethyl-8-(4-oxopentyl)cyclonona-2,4,7-trien-1-one?
The IUPAC name of methylcyclohexane;(Z)-5-methyliminohex-3-en-2-one;molecular hydrogen;(2E,4Z,7Z)-2,5,9-trimethyl-8-(4-oxopentyl)cyclonona-2,4,7-trien-1-one (CID 144956130) is methylcyclohexane;(Z)-5-methyliminohex-3-en-2-one;molecular hydrogen;(2E,4Z,7Z)-2,5,9-trimethyl-8-(4-oxopentyl)cyclonona-2,4,7-trien-1-one.
What is the SMILES notation for methylcyclohexane;(Z)-5-methyliminohex-3-en-2-one;molecular hydrogen;(2E,4Z,7Z)-2,5,9-trimethyl-8-(4-oxopentyl)cyclonona-2,4,7-trien-1-one?
The canonical SMILES for methylcyclohexane;(Z)-5-methyliminohex-3-en-2-one;molecular hydrogen;(2E,4Z,7Z)-2,5,9-trimethyl-8-(4-oxopentyl)cyclonona-2,4,7-trien-1-one is C/N=C(C)/C=C\C(C)=O.CC(=O)CCC/C1=C\C/C(C)=C\C=C(/C)C(=O)C1C.CC1CCCCC1.[H][H].
What is the InChIKey of methylcyclohexane;(Z)-5-methyliminohex-3-en-2-one;molecular hydrogen;(2E,4Z,7Z)-2,5,9-trimethyl-8-(4-oxopentyl)cyclonona-2,4,7-trien-1-one?
The InChIKey is JVYYYJQRXXDWRD-IEVWYOLZSA-N. The full InChI is InChI=1S/C17H24O2.C7H11NO.C7H14.H2/c1-12-8-10-13(2)17(19)15(4)16(11-9-12)7-5-6-14(3)18;1-6(8-3)4-5-7(2)9;1-7-5-3-2-4-6-7;/h8,10-11,15H,5-7,9H2,1-4H3;4-5H,1-3H3;7H,2-6H2,1H3;1H/b12-8-,13-10+,16-11+;5-4-,8-6+;;.
What are the key properties of methylcyclohexane;(Z)-5-methyliminohex-3-en-2-one;molecular hydrogen;(2E,4Z,7Z)-2,5,9-trimethyl-8-(4-oxopentyl)cyclonona-2,4,7-trien-1-one?
methylcyclohexane;(Z)-5-methyliminohex-3-en-2-one;molecular hydrogen;(2E,4Z,7Z)-2,5,9-trimethyl-8-(4-oxopentyl)cyclonona-2,4,7-trien-1-one has a molecular weight of 485.75 g/mol, XLogP of 8.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methylcyclohexane;(Z)-5-methyliminohex-3-en-2-one;molecular hydrogen;(2E,4Z,7Z)-2,5,9-trimethyl-8-(4-oxopentyl)cyclonona-2,4,7-trien-1-one is sourced from PubChem (CID 144956130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).