7-butyl-1,4,10a-trimethyl-8-propyl-2,3,4,4a,4b,5,6,7,8,8a,9,10-dodecahydro-1H-phenanthrene;methane;prop-1-ene

C28H54 — CID 155752491

IUPAC7-butyl-1,4,10a-trimethyl-8-propyl-2,3,4,4a,4b,5,6,7,8,8a,9,10-dodecahydro-1H-phenanthrene;methane;prop-1-ene
SMILESC.C=CC.CCCCC1CCC2C(CCC3(C)C(C)CCC(C)C23)C1CCC
InChIInChI=1S/C24H44.C3H6.CH4/c1-6-8-10-19-13-14-22-21(20(19)9-7-2)15-16-24(5)18(4)12-11-17(3)23(22)24;1-3-2;/h17-23H,6-16H2,1-5H3;3H,1H2,2H3;1H4
InChIKeyTYRDJYHPOVOKON-UHFFFAOYSA-N
MW390.74 g/mol
LogP9.55
Rot. Bonds5

About 7-butyl-1,4,10a-trimethyl-8-propyl-2,3,4,4a,4b,5,6,7,8,8a,9,10-dodecahydro-1H-phenanthrene;methane;prop-1-ene

7-butyl-1,4,10a-trimethyl-8-propyl-2,3,4,4a,4b,5,6,7,8,8a,9,10-dodecahydro-1H-phenanthrene;methane;prop-1-ene (PubChem CID 155752491) has the molecular formula C28H54 and a molecular weight of 390.74 g/mol. Its IUPAC name is 7-butyl-1,4,10a-trimethyl-8-propyl-2,3,4,4a,4b,5,6,7,8,8a,9,10-dodecahydro-1H-phenanthrene;methane;prop-1-ene.

Molecular Properties

Compound Name7-butyl-1,4,10a-trimethyl-8-propyl-2,3,4,4a,4b,5,6,7,8,8a,9,10-dodecahydro-1H-phenanthrene;methane;prop-1-ene
PubChem CID155752491
Molecular FormulaC28H54
Molecular Weight390.74 g/mol
Exact Mass390.42
IUPAC Name7-butyl-1,4,10a-trimethyl-8-propyl-2,3,4,4a,4b,5,6,7,8,8a,9,10-dodecahydro-1H-phenanthrene;methane;prop-1-ene
SMILESC.C=CC.CCCCC1CCC2C(CCC3(C)C(C)CCC(C)C23)C1CCC
InChIInChI=1S/C24H44.C3H6.CH4/c1-6-8-10-19-13-14-22-21(20(19)9-7-2)15-16-24(5)18(4)12-11-17(3)23(22)24;1-3-2;/h17-23H,6-16H2,1-5H3;3H,1H2,2H3;1H4
InChIKeyTYRDJYHPOVOKON-UHFFFAOYSA-N
XLogP9.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.74
LogP ≤ 59.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 7-butyl-1,4,10a-trimethyl-8-propyl-2,3,4,4a,4b,5,6,7,8,8a,9,10-dodecahydro-1H-phenanthrene;methane;prop-1-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-butyl-1,4,10a-trimethyl-8-propyl-2,3,4,4a,4b,5,6,7,8,8a,9,10-dodecahydro-1H-phenanthrene;methane;prop-1-ene?
The IUPAC name of 7-butyl-1,4,10a-trimethyl-8-propyl-2,3,4,4a,4b,5,6,7,8,8a,9,10-dodecahydro-1H-phenanthrene;methane;prop-1-ene (CID 155752491) is 7-butyl-1,4,10a-trimethyl-8-propyl-2,3,4,4a,4b,5,6,7,8,8a,9,10-dodecahydro-1H-phenanthrene;methane;prop-1-ene.
What is the SMILES notation for 7-butyl-1,4,10a-trimethyl-8-propyl-2,3,4,4a,4b,5,6,7,8,8a,9,10-dodecahydro-1H-phenanthrene;methane;prop-1-ene?
The canonical SMILES for 7-butyl-1,4,10a-trimethyl-8-propyl-2,3,4,4a,4b,5,6,7,8,8a,9,10-dodecahydro-1H-phenanthrene;methane;prop-1-ene is C.C=CC.CCCCC1CCC2C(CCC3(C)C(C)CCC(C)C23)C1CCC.
What is the InChIKey of 7-butyl-1,4,10a-trimethyl-8-propyl-2,3,4,4a,4b,5,6,7,8,8a,9,10-dodecahydro-1H-phenanthrene;methane;prop-1-ene?
The InChIKey is TYRDJYHPOVOKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44.C3H6.CH4/c1-6-8-10-19-13-14-22-21(20(19)9-7-2)15-16-24(5)18(4)12-11-17(3)23(22)24;1-3-2;/h17-23H,6-16H2,1-5H3;3H,1H2,2H3;1H4.
What are the key properties of 7-butyl-1,4,10a-trimethyl-8-propyl-2,3,4,4a,4b,5,6,7,8,8a,9,10-dodecahydro-1H-phenanthrene;methane;prop-1-ene?
7-butyl-1,4,10a-trimethyl-8-propyl-2,3,4,4a,4b,5,6,7,8,8a,9,10-dodecahydro-1H-phenanthrene;methane;prop-1-ene has a molecular weight of 390.74 g/mol, XLogP of 9.55, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-1,4,10a-trimethyl-8-propyl-2,3,4,4a,4b,5,6,7,8,8a,9,10-dodecahydro-1H-phenanthrene;methane;prop-1-ene is sourced from PubChem (CID 155752491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).