(2Z)-2-[(2R)-2,3,3a,6-tetramethyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetaldehyde

C22H34O — CID 143830362

About (2Z)-2-[(2R)-2,3,3a,6-tetramethyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetaldehyde

(2Z)-2-[(2R)-2,3,3a,6-tetramethyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetaldehyde (PubChem CID 143830362) has the molecular formula C22H34O and a molecular weight of 314.51 g/mol. Its IUPAC name is (2Z)-2-[(2R)-2,3,3a,6-tetramethyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetaldehyde.

Molecular Properties

• Compound Name: (2Z)-2-[(2R)-2,3,3a,6-tetramethyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetaldehyde
• PubChem CID: 143830362
• Molecular Formula: C22H34O
• Molecular Weight: 314.51 g/mol
• Exact Mass: 314.26
• IUPAC Name: (2Z)-2-[(2R)-2,3,3a,6-tetramethyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetaldehyde
• SMILES: C/C=C\C1(C)/C(=C\C=O)CCC2C1CCC1(C)C2C[C@@H](C)C1C
• InChI: InChI=1S/C22H34O/c1-6-11-22(5)17(10-13-23)7-8-18-19(22)9-12-21(4)16(3)15(2)14-20(18)21/h6,10-11,13,15-16,18-20H,7-9,12,14H2,1-5H3/b11-6-,17-10-/t15-,16?,18?,19?,20?,21?,22?/m1/s1
• InChIKey: PGAURWHLLULTME-UICQHXOTSA-N
• XLogP: 5.81
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	314.51
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2R)-2,3,3a,6-tetramethyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetaldehyde?

The IUPAC name of (2Z)-2-[(2R)-2,3,3a,6-tetramethyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetaldehyde (CID 143830362) is (2Z)-2-[(2R)-2,3,3a,6-tetramethyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetaldehyde.

What is the SMILES notation for (2Z)-2-[(2R)-2,3,3a,6-tetramethyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetaldehyde?

The canonical SMILES for (2Z)-2-[(2R)-2,3,3a,6-tetramethyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetaldehyde is C/C=C\C1(C)/C(=C\C=O)CCC2C1CCC1(C)C2C[C@@H](C)C1C.

What is the InChIKey of (2Z)-2-[(2R)-2,3,3a,6-tetramethyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetaldehyde?

The InChIKey is PGAURWHLLULTME-UICQHXOTSA-N. The full InChI is InChI=1S/C22H34O/c1-6-11-22(5)17(10-13-23)7-8-18-19(22)9-12-21(4)16(3)15(2)14-20(18)21/h6,10-11,13,15-16,18-20H,7-9,12,14H2,1-5H3/b11-6-,17-10-/t15-,16?,18?,19?,20?,21?,22?/m1/s1.

What are the key properties of (2Z)-2-[(2R)-2,3,3a,6-tetramethyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetaldehyde?

(2Z)-2-[(2R)-2,3,3a,6-tetramethyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetaldehyde has a molecular weight of 314.51 g/mol, XLogP of 5.81, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(2R)-2,3,3a,6-tetramethyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetaldehyde is sourced from PubChem (CID 143830362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).