butane;5-[(2Z)-2-ethylidene-3,3,4,4-tetramethylpentyl]tetracyclo[6.2.1.02,7.03,6]undecane-9-carbaldehyde;propane

C30H54O — CID 143331387

IUPACbutane;5-[(2Z)-2-ethylidene-3,3,4,4-tetramethylpentyl]tetracyclo[6.2.1.02,7.03,6]undecane-9-carbaldehyde;propane
SMILESC/C=C(/CC1CC2C1C1C3CC(CC3C=O)C21)C(C)(C)C(C)(C)C.CCC.CCCC
InChIInChI=1S/C23H36O.C4H10.C3H8/c1-7-16(23(5,6)22(2,3)4)9-14-11-18-19-13-8-15(12-24)17(10-13)21(19)20(14)18;1-3-4-2;1-3-2/h7,12-15,17-21H,8-11H2,1-6H3;3-4H2,1-2H3;3H2,1-2H3/b16-7-;;
InChIKeyGOXDHGZQADVXQR-ZYMKCKPMSA-N
MW430.76 g/mol
LogP8.97
Rot. Bonds5

About butane;5-[(2Z)-2-ethylidene-3,3,4,4-tetramethylpentyl]tetracyclo[6.2.1.02,7.03,6]undecane-9-carbaldehyde;propane

butane;5-[(2Z)-2-ethylidene-3,3,4,4-tetramethylpentyl]tetracyclo[6.2.1.02,7.03,6]undecane-9-carbaldehyde;propane (PubChem CID 143331387) has the molecular formula C30H54O and a molecular weight of 430.76 g/mol. Its IUPAC name is butane;5-[(2Z)-2-ethylidene-3,3,4,4-tetramethylpentyl]tetracyclo[6.2.1.02,7.03,6]undecane-9-carbaldehyde;propane.

Molecular Properties

Compound Namebutane;5-[(2Z)-2-ethylidene-3,3,4,4-tetramethylpentyl]tetracyclo[6.2.1.02,7.03,6]undecane-9-carbaldehyde;propane
PubChem CID143331387
Molecular FormulaC30H54O
Molecular Weight430.76 g/mol
Exact Mass430.42
IUPAC Namebutane;5-[(2Z)-2-ethylidene-3,3,4,4-tetramethylpentyl]tetracyclo[6.2.1.02,7.03,6]undecane-9-carbaldehyde;propane
SMILESC/C=C(/CC1CC2C1C1C3CC(CC3C=O)C21)C(C)(C)C(C)(C)C.CCC.CCCC
InChIInChI=1S/C23H36O.C4H10.C3H8/c1-7-16(23(5,6)22(2,3)4)9-14-11-18-19-13-8-15(12-24)17(10-13)21(19)20(14)18;1-3-4-2;1-3-2/h7,12-15,17-21H,8-11H2,1-6H3;3-4H2,1-2H3;3H2,1-2H3/b16-7-;;
InChIKeyGOXDHGZQADVXQR-ZYMKCKPMSA-N
XLogP8.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.76
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'cycloheptane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butane;5-[(2Z)-2-ethylidene-3,3,4,4-tetramethylpentyl]tetracyclo[6.2.1.02,7.03,6]undecane-9-carbaldehyde;propane?
The IUPAC name of butane;5-[(2Z)-2-ethylidene-3,3,4,4-tetramethylpentyl]tetracyclo[6.2.1.02,7.03,6]undecane-9-carbaldehyde;propane (CID 143331387) is butane;5-[(2Z)-2-ethylidene-3,3,4,4-tetramethylpentyl]tetracyclo[6.2.1.02,7.03,6]undecane-9-carbaldehyde;propane.
What is the SMILES notation for butane;5-[(2Z)-2-ethylidene-3,3,4,4-tetramethylpentyl]tetracyclo[6.2.1.02,7.03,6]undecane-9-carbaldehyde;propane?
The canonical SMILES for butane;5-[(2Z)-2-ethylidene-3,3,4,4-tetramethylpentyl]tetracyclo[6.2.1.02,7.03,6]undecane-9-carbaldehyde;propane is C/C=C(/CC1CC2C1C1C3CC(CC3C=O)C21)C(C)(C)C(C)(C)C.CCC.CCCC.
What is the InChIKey of butane;5-[(2Z)-2-ethylidene-3,3,4,4-tetramethylpentyl]tetracyclo[6.2.1.02,7.03,6]undecane-9-carbaldehyde;propane?
The InChIKey is GOXDHGZQADVXQR-ZYMKCKPMSA-N. The full InChI is InChI=1S/C23H36O.C4H10.C3H8/c1-7-16(23(5,6)22(2,3)4)9-14-11-18-19-13-8-15(12-24)17(10-13)21(19)20(14)18;1-3-4-2;1-3-2/h7,12-15,17-21H,8-11H2,1-6H3;3-4H2,1-2H3;3H2,1-2H3/b16-7-;;.
What are the key properties of butane;5-[(2Z)-2-ethylidene-3,3,4,4-tetramethylpentyl]tetracyclo[6.2.1.02,7.03,6]undecane-9-carbaldehyde;propane?
butane;5-[(2Z)-2-ethylidene-3,3,4,4-tetramethylpentyl]tetracyclo[6.2.1.02,7.03,6]undecane-9-carbaldehyde;propane has a molecular weight of 430.76 g/mol, XLogP of 8.97, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butane;5-[(2Z)-2-ethylidene-3,3,4,4-tetramethylpentyl]tetracyclo[6.2.1.02,7.03,6]undecane-9-carbaldehyde;propane is sourced from PubChem (CID 143331387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).