(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

C25H48 — CID 144767743

IUPAC(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
SMILESCC.CC/C=C(\C)CC[C@@]1(C)[C@@H]2CCC[C@@H](C)C2=CC[C@@H]1C.CCC
InChIInChI=1S/C20H34.C3H8.C2H6/c1-6-8-15(2)13-14-20(5)17(4)11-12-18-16(3)9-7-10-19(18)20;1-3-2;1-2/h8,12,16-17,19H,6-7,9-11,13-14H2,1-5H3;3H2,1-2H3;1-2H3/b15-8+;;/t16-,17+,19-,20-;;/m1../s1
InChIKeyXDTQIJWTYCCMIV-STHWNZERSA-N
MW348.66 g/mol
LogP8.97
Rot. Bonds4

About (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

(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 (PubChem CID 144767743) has the molecular formula C25H48 and a molecular weight of 348.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID144767743
Molecular FormulaC25H48
Molecular Weight348.66 g/mol
Exact Mass348.38
IUPAC Name(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
SMILESCC.CC/C=C(\C)CC[C@@]1(C)[C@@H]2CCC[C@@H](C)C2=CC[C@@H]1C.CCC
InChIInChI=1S/C20H34.C3H8.C2H6/c1-6-8-15(2)13-14-20(5)17(4)11-12-18-16(3)9-7-10-19(18)20;1-3-2;1-2/h8,12,16-17,19H,6-7,9-11,13-14H2,1-5H3;3H2,1-2H3;1-2H3/b15-8+;;/t16-,17+,19-,20-;;/m1../s1
InChIKeyXDTQIJWTYCCMIV-STHWNZERSA-N
XLogP8.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.66
LogP ≤ 58.97
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)-1,5,6-trimethyl-5-[(E)-3-methylhex-3-enyl]-2,3,4,4a,6,7-hexahydro-1H-naphthalene;ethane;propane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC.CC/C=C(\C)CC[C@@]1(C)[C@@H]2CCC[C@@H](C)C2=CC[C@@H]1C.CCC.
What is the InChIKey of (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?
The InChIKey is XDTQIJWTYCCMIV-STHWNZERSA-N. The full InChI is InChI=1S/C20H34.C3H8.C2H6/c1-6-8-15(2)13-14-20(5)17(4)11-12-18-16(3)9-7-10-19(18)20;1-3-2;1-2/h8,12,16-17,19H,6-7,9-11,13-14H2,1-5H3;3H2,1-2H3;1-2H3/b15-8+;;/t16-,17+,19-,20-;;/m1../s1.
What are the key properties of (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?
(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 has a molecular weight of 348.66 g/mol, XLogP of 8.97, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 144767743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).