carbonic acid;4-methylidenehepta-1,6-diene

C9H14O3 — CID 88505176

IUPACcarbonic acid;4-methylidenehepta-1,6-diene
SMILESC=CCC(=C)CC=C.O=C(O)O
InChIInChI=1S/C8H12.CH2O3/c1-4-6-8(3)7-5-2;2-1(3)4/h4-5H,1-3,6-7H2;(H2,2,3,4)
InChIKeyZJBCBWIWIJGNHE-UHFFFAOYSA-N
MW170.21 g/mol
LogP2.92
Rot. Bonds4

About carbonic acid;4-methylidenehepta-1,6-diene

carbonic acid;4-methylidenehepta-1,6-diene (PubChem CID 88505176) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is carbonic acid;4-methylidenehepta-1,6-diene.

Molecular Properties

Compound Namecarbonic acid;4-methylidenehepta-1,6-diene
PubChem CID88505176
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Namecarbonic acid;4-methylidenehepta-1,6-diene
SMILESC=CCC(=C)CC=C.O=C(O)O
InChIInChI=1S/C8H12.CH2O3/c1-4-6-8(3)7-5-2;2-1(3)4/h4-5H,1-3,6-7H2;(H2,2,3,4)
InChIKeyZJBCBWIWIJGNHE-UHFFFAOYSA-N
XLogP2.92
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 173029728
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but-3-enoic acid;dichloromethane
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but-3-enoic acid;sulfuric acid
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3-oxohex-5-enoic acid
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(213C)pent-4-en-2-one
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nona-1,8-diene-4,6-dione
CID 88861984
acetic acid;2-ethylidenepent-4-en-1-ol
CID 71397041
1-penta-1,4-dien-2-ylcyclopropane-1-carboxylic acid
CID 70501382
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Frequently Asked Questions

What is the IUPAC name of carbonic acid;4-methylidenehepta-1,6-diene?
The IUPAC name of carbonic acid;4-methylidenehepta-1,6-diene (CID 88505176) is carbonic acid;4-methylidenehepta-1,6-diene.
What is the SMILES notation for carbonic acid;4-methylidenehepta-1,6-diene?
The canonical SMILES for carbonic acid;4-methylidenehepta-1,6-diene is C=CCC(=C)CC=C.O=C(O)O.
What is the InChIKey of carbonic acid;4-methylidenehepta-1,6-diene?
The InChIKey is ZJBCBWIWIJGNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12.CH2O3/c1-4-6-8(3)7-5-2;2-1(3)4/h4-5H,1-3,6-7H2;(H2,2,3,4).
What are the key properties of carbonic acid;4-methylidenehepta-1,6-diene?
carbonic acid;4-methylidenehepta-1,6-diene has a molecular weight of 170.21 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;4-methylidenehepta-1,6-diene is sourced from PubChem (CID 88505176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).