acetylene;2-(3,6-dimethyl-6,9-dipropyl-1,2,3,3a,4,5,5a,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-7-yl)acetaldehyde;ethane;propane

C30H56O — CID 153350138

IUPACacetylene;2-(3,6-dimethyl-6,9-dipropyl-1,2,3,3a,4,5,5a,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-7-yl)acetaldehyde;ethane;propane
SMILESC#C.CC.CCC.CCCC1CC(CC=O)C(C)(CCC)C2CCC3C(C)CCC3C12
InChIInChI=1S/C23H40O.C3H8.C2H6.C2H2/c1-5-7-17-15-18(12-14-24)23(4,13-6-2)21-11-10-19-16(3)8-9-20(19)22(17)21;1-3-2;2*1-2/h14,16-22H,5-13,15H2,1-4H3;3H2,1-2H3;1-2H3;1-2H
InChIKeyDAKVASBXWCGJIE-UHFFFAOYSA-N
MW432.78 g/mol
LogP9.20
Rot. Bonds6

About acetylene;2-(3,6-dimethyl-6,9-dipropyl-1,2,3,3a,4,5,5a,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-7-yl)acetaldehyde;ethane;propane

acetylene;2-(3,6-dimethyl-6,9-dipropyl-1,2,3,3a,4,5,5a,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-7-yl)acetaldehyde;ethane;propane (PubChem CID 153350138) has the molecular formula C30H56O and a molecular weight of 432.78 g/mol. Its IUPAC name is acetylene;2-(3,6-dimethyl-6,9-dipropyl-1,2,3,3a,4,5,5a,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-7-yl)acetaldehyde;ethane;propane.

Molecular Properties

Compound Nameacetylene;2-(3,6-dimethyl-6,9-dipropyl-1,2,3,3a,4,5,5a,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-7-yl)acetaldehyde;ethane;propane
PubChem CID153350138
Molecular FormulaC30H56O
Molecular Weight432.78 g/mol
Exact Mass432.43
IUPAC Nameacetylene;2-(3,6-dimethyl-6,9-dipropyl-1,2,3,3a,4,5,5a,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-7-yl)acetaldehyde;ethane;propane
SMILESC#C.CC.CCC.CCCC1CC(CC=O)C(C)(CCC)C2CCC3C(C)CCC3C12
InChIInChI=1S/C23H40O.C3H8.C2H6.C2H2/c1-5-7-17-15-18(12-14-24)23(4,13-6-2)21-11-10-19-16(3)8-9-20(19)22(17)21;1-3-2;2*1-2/h14,16-22H,5-13,15H2,1-4H3;3H2,1-2H3;1-2H3;1-2H
InChIKeyDAKVASBXWCGJIE-UHFFFAOYSA-N
XLogP9.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.78
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;2-(3,6-dimethyl-6,9-dipropyl-1,2,3,3a,4,5,5a,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-7-yl)acetaldehyde;ethane;propane?
The IUPAC name of acetylene;2-(3,6-dimethyl-6,9-dipropyl-1,2,3,3a,4,5,5a,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-7-yl)acetaldehyde;ethane;propane (CID 153350138) is acetylene;2-(3,6-dimethyl-6,9-dipropyl-1,2,3,3a,4,5,5a,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-7-yl)acetaldehyde;ethane;propane.
What is the SMILES notation for acetylene;2-(3,6-dimethyl-6,9-dipropyl-1,2,3,3a,4,5,5a,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-7-yl)acetaldehyde;ethane;propane?
The canonical SMILES for acetylene;2-(3,6-dimethyl-6,9-dipropyl-1,2,3,3a,4,5,5a,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-7-yl)acetaldehyde;ethane;propane is C#C.CC.CCC.CCCC1CC(CC=O)C(C)(CCC)C2CCC3C(C)CCC3C12.
What is the InChIKey of acetylene;2-(3,6-dimethyl-6,9-dipropyl-1,2,3,3a,4,5,5a,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-7-yl)acetaldehyde;ethane;propane?
The InChIKey is DAKVASBXWCGJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O.C3H8.C2H6.C2H2/c1-5-7-17-15-18(12-14-24)23(4,13-6-2)21-11-10-19-16(3)8-9-20(19)22(17)21;1-3-2;2*1-2/h14,16-22H,5-13,15H2,1-4H3;3H2,1-2H3;1-2H3;1-2H.
What are the key properties of acetylene;2-(3,6-dimethyl-6,9-dipropyl-1,2,3,3a,4,5,5a,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-7-yl)acetaldehyde;ethane;propane?
acetylene;2-(3,6-dimethyl-6,9-dipropyl-1,2,3,3a,4,5,5a,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-7-yl)acetaldehyde;ethane;propane has a molecular weight of 432.78 g/mol, XLogP of 9.20, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;2-(3,6-dimethyl-6,9-dipropyl-1,2,3,3a,4,5,5a,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-7-yl)acetaldehyde;ethane;propane is sourced from PubChem (CID 153350138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).