(1R,4aS,5R,6S)-6-ethyl-1,5-dimethyl-5-[(E)-3-methylhex-3-enyl]-2,3,4,4a,6,7-hexahydro-1H-naphthalene;ethane

C23H42 — CID 144767746

IUPAC(1R,4aS,5R,6S)-6-ethyl-1,5-dimethyl-5-[(E)-3-methylhex-3-enyl]-2,3,4,4a,6,7-hexahydro-1H-naphthalene;ethane
SMILESCC.CC/C=C(\C)CC[C@]1(C)[C@@H](CC)CC=C2[C@H](C)CCC[C@H]21
InChIInChI=1S/C21H36.C2H6/c1-6-9-16(3)14-15-21(5)18(7-2)12-13-19-17(4)10-8-11-20(19)21;1-2/h9,13,17-18,20H,6-8,10-12,14-15H2,1-5H3;1-2H3/b16-9+;/t17-,18+,20-,21-;/m1./s1
InChIKeyNDPZYOWADPQLPI-DFNQQIPDSA-N
MW318.59 g/mol
LogP7.95
Rot. Bonds5

About (1R,4aS,5R,6S)-6-ethyl-1,5-dimethyl-5-[(E)-3-methylhex-3-enyl]-2,3,4,4a,6,7-hexahydro-1H-naphthalene;ethane

(1R,4aS,5R,6S)-6-ethyl-1,5-dimethyl-5-[(E)-3-methylhex-3-enyl]-2,3,4,4a,6,7-hexahydro-1H-naphthalene;ethane (PubChem CID 144767746) has the molecular formula C23H42 and a molecular weight of 318.59 g/mol. Its IUPAC name is (1R,4aS,5R,6S)-6-ethyl-1,5-dimethyl-5-[(E)-3-methylhex-3-enyl]-2,3,4,4a,6,7-hexahydro-1H-naphthalene;ethane.

Molecular Properties

Compound Name(1R,4aS,5R,6S)-6-ethyl-1,5-dimethyl-5-[(E)-3-methylhex-3-enyl]-2,3,4,4a,6,7-hexahydro-1H-naphthalene;ethane
PubChem CID144767746
Molecular FormulaC23H42
Molecular Weight318.59 g/mol
Exact Mass318.33
IUPAC Name(1R,4aS,5R,6S)-6-ethyl-1,5-dimethyl-5-[(E)-3-methylhex-3-enyl]-2,3,4,4a,6,7-hexahydro-1H-naphthalene;ethane
SMILESCC.CC/C=C(\C)CC[C@]1(C)[C@@H](CC)CC=C2[C@H](C)CCC[C@H]21
InChIInChI=1S/C21H36.C2H6/c1-6-9-16(3)14-15-21(5)18(7-2)12-13-19-17(4)10-8-11-20(19)21;1-2/h9,13,17-18,20H,6-8,10-12,14-15H2,1-5H3;1-2H3/b16-9+;/t17-,18+,20-,21-;/m1./s1
InChIKeyNDPZYOWADPQLPI-DFNQQIPDSA-N
XLogP7.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.59
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (1R,4aS,5R,6S)-6-ethyl-1,5-dimethyl-5-[(E)-3-methylhex-3-enyl]-2,3,4,4a,6,7-hexahydro-1H-naphthalene;ethane with MolForge

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Related Compounds

(1R,4aS,5R,6S)-1,5,6-trimethyl-5-[(E)-3-methylhex-3-enyl]-2,3,4,4a,6,7-hexahydro-1H-naphthalene;ethane;propane
CID 144767743
1,1,2-trimethyl-5-(3-methylhex-3-enyl)cyclopentane
CID 141208854
[3-methyl-5-(1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl)pent-2-enyl] phosphono hydrogen phosphate
CID 74344292
(E)-5-[(1R,2S,4aS,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol
CID 102357097
3,3-dimethyl-2-[(Z)-3-methylhex-3-enyl]cyclopentan-1-ol;propane
CID 142946638
(E)-5-[(1R,2S,4aS,8aS)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol
CID 38357780
8-hydroxy-5-(5-hydroxy-3-methylpent-3-enyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 78409891
[5-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl] acetate
CID 162973915
ethane;(E)-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-2-en-1-ol
CID 176716265
(Z)-4-methyl-6-(2,2,3-trimethylcyclopent-3-en-1-yl)hex-4-enal
CID 25004180
(E)-5-(4,5-dimethyl-7a-prop-1-en-2-yl-2,3,3a,5,6,7-hexahydro-1H-inden-4-yl)-3-methylpent-2-en-1-ol
CID 5375222
(Z)-5-[(1S,2R,4aR,8aR)-2-(hydroxymethyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enal
CID 162980217

Frequently Asked Questions

What is the IUPAC name of (1R,4aS,5R,6S)-6-ethyl-1,5-dimethyl-5-[(E)-3-methylhex-3-enyl]-2,3,4,4a,6,7-hexahydro-1H-naphthalene;ethane?
The IUPAC name of (1R,4aS,5R,6S)-6-ethyl-1,5-dimethyl-5-[(E)-3-methylhex-3-enyl]-2,3,4,4a,6,7-hexahydro-1H-naphthalene;ethane (CID 144767746) is (1R,4aS,5R,6S)-6-ethyl-1,5-dimethyl-5-[(E)-3-methylhex-3-enyl]-2,3,4,4a,6,7-hexahydro-1H-naphthalene;ethane.
What is the SMILES notation for (1R,4aS,5R,6S)-6-ethyl-1,5-dimethyl-5-[(E)-3-methylhex-3-enyl]-2,3,4,4a,6,7-hexahydro-1H-naphthalene;ethane?
The canonical SMILES for (1R,4aS,5R,6S)-6-ethyl-1,5-dimethyl-5-[(E)-3-methylhex-3-enyl]-2,3,4,4a,6,7-hexahydro-1H-naphthalene;ethane is CC.CC/C=C(\C)CC[C@]1(C)[C@@H](CC)CC=C2[C@H](C)CCC[C@H]21.
What is the InChIKey of (1R,4aS,5R,6S)-6-ethyl-1,5-dimethyl-5-[(E)-3-methylhex-3-enyl]-2,3,4,4a,6,7-hexahydro-1H-naphthalene;ethane?
The InChIKey is NDPZYOWADPQLPI-DFNQQIPDSA-N. The full InChI is InChI=1S/C21H36.C2H6/c1-6-9-16(3)14-15-21(5)18(7-2)12-13-19-17(4)10-8-11-20(19)21;1-2/h9,13,17-18,20H,6-8,10-12,14-15H2,1-5H3;1-2H3/b16-9+;/t17-,18+,20-,21-;/m1./s1.
What are the key properties of (1R,4aS,5R,6S)-6-ethyl-1,5-dimethyl-5-[(E)-3-methylhex-3-enyl]-2,3,4,4a,6,7-hexahydro-1H-naphthalene;ethane?
(1R,4aS,5R,6S)-6-ethyl-1,5-dimethyl-5-[(E)-3-methylhex-3-enyl]-2,3,4,4a,6,7-hexahydro-1H-naphthalene;ethane has a molecular weight of 318.59 g/mol, XLogP of 7.95, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,5R,6S)-6-ethyl-1,5-dimethyl-5-[(E)-3-methylhex-3-enyl]-2,3,4,4a,6,7-hexahydro-1H-naphthalene;ethane is sourced from PubChem (CID 144767746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).