[(Z)-[(E)-8-[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-6-methyloct-5-en-2-ylidene]amino]urea

C24H41N3O — CID 7662094

IUPAC[(Z)-[(E)-8-[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-6-methyloct-5-en-2-ylidene]amino]urea
SMILESCC1=CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(C)=C/CC/C(C)=N\NC(N)=O
InChIInChI=1S/C24H41N3O/c1-17(9-7-10-19(3)26-27-22(25)28)11-13-20-18(2)12-14-21-23(4,5)15-8-16-24(20,21)6/h9,12,20-21H,7-8,10-11,13-16H2,1-6H3,(H3,25,27,28)/b17-9+,26-19-/t20-,21-,24+/m1/s1
InChIKeySFOCYFZQHHWIRZ-QYSTYFAESA-N
MW387.61 g/mol
LogP6.34
Rot. Bonds7

About [(Z)-[(E)-8-[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-6-methyloct-5-en-2-ylidene]amino]urea

[(Z)-[(E)-8-[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-6-methyloct-5-en-2-ylidene]amino]urea (PubChem CID 7662094) has the molecular formula C24H41N3O and a molecular weight of 387.61 g/mol. Its IUPAC name is [(Z)-[(E)-8-[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-6-methyloct-5-en-2-ylidene]amino]urea.

Molecular Properties

Compound Name[(Z)-[(E)-8-[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-6-methyloct-5-en-2-ylidene]amino]urea
PubChem CID7662094
Molecular FormulaC24H41N3O
Molecular Weight387.61 g/mol
Exact Mass387.32
IUPAC Name[(Z)-[(E)-8-[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-6-methyloct-5-en-2-ylidene]amino]urea
SMILESCC1=CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(C)=C/CC/C(C)=N\NC(N)=O
InChIInChI=1S/C24H41N3O/c1-17(9-7-10-19(3)26-27-22(25)28)11-13-20-18(2)12-14-21-23(4,5)15-8-16-24(20,21)6/h9,12,20-21H,7-8,10-11,13-16H2,1-6H3,(H3,25,27,28)/b17-9+,26-19-/t20-,21-,24+/m1/s1
InChIKeySFOCYFZQHHWIRZ-QYSTYFAESA-N
XLogP6.34
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.61
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-8-[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-6-methyloct-5-en-2-ylidene]hydroxylamine
CID 129421520
8-[(1R,4aR,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-6-methyloct-5-en-2-one
CID 7075679
(Z)-8-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-6-methyloct-5-en-2-one
CID 91659268
(E,2S)-8-[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-6-methyloct-5-en-2-ol
CID 25423814
(E)-8-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-6-methyloct-5-en-2-ol
CID 5362875
(2Z,6Z,10Z)-13-[(1S,4aS,4bR,8aR,10aR)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl]-3,7,11-trimethyltrideca-2,6,10-trien-1-ol
CID 102094780
[3-(acetyloxymethyl)-5-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)pent-2-enyl] acetate
CID 162905276
N-[(E)-[(Z)-8-[(8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-6-methyloct-5-en-2-ylidene]amino]ethanethioamide
CID 145462776
(1S,4aR,5S,8aR)-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a,6-trimethyl-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid
CID 162666274
[(Z)-4-(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)butan-2-ylideneamino]urea
CID 6303641
[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate
CID 90280606
9-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]nonanoic acid
CID 102413382

Frequently Asked Questions

What is the IUPAC name of [(Z)-[(E)-8-[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-6-methyloct-5-en-2-ylidene]amino]urea?
The IUPAC name of [(Z)-[(E)-8-[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-6-methyloct-5-en-2-ylidene]amino]urea (CID 7662094) is [(Z)-[(E)-8-[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-6-methyloct-5-en-2-ylidene]amino]urea.
What is the SMILES notation for [(Z)-[(E)-8-[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-6-methyloct-5-en-2-ylidene]amino]urea?
The canonical SMILES for [(Z)-[(E)-8-[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-6-methyloct-5-en-2-ylidene]amino]urea is CC1=CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(C)=C/CC/C(C)=N\NC(N)=O.
What is the InChIKey of [(Z)-[(E)-8-[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-6-methyloct-5-en-2-ylidene]amino]urea?
The InChIKey is SFOCYFZQHHWIRZ-QYSTYFAESA-N. The full InChI is InChI=1S/C24H41N3O/c1-17(9-7-10-19(3)26-27-22(25)28)11-13-20-18(2)12-14-21-23(4,5)15-8-16-24(20,21)6/h9,12,20-21H,7-8,10-11,13-16H2,1-6H3,(H3,25,27,28)/b17-9+,26-19-/t20-,21-,24+/m1/s1.
What are the key properties of [(Z)-[(E)-8-[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-6-methyloct-5-en-2-ylidene]amino]urea?
[(Z)-[(E)-8-[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-6-methyloct-5-en-2-ylidene]amino]urea has a molecular weight of 387.61 g/mol, XLogP of 6.34, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(E)-8-[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-6-methyloct-5-en-2-ylidene]amino]urea is sourced from PubChem (CID 7662094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).